Mn7(PbO5)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-649813 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Mn7(PbO5)3

MP-ID

mp-649813

Elements

Sites

100

Density

6.5861

g/cm³

Volume

1,256.76

Å³

Cell a

10.2794

Cell b

10.2794

Cell c

13.8332

α Angle

90.00

β Angle

90.00

γ Angle

120.71

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
10.01	8.8382	1.7	(1,0,-1,0)
12.80	6.9166	54.3	(0,0,0,2)
16.21	5.4691	2.4	(1,-1,0,2)
16.27	5.4469	4.2	(1,0,-1,2)
17.25	5.1393	30.7	(2,-1,-1,0)
17.44	5.0847	14.8	(1,1,-2,0)
21.54	4.1252	22.3	(2,-1,-1,2)
21.69	4.0968	11.1	(1,1,-2,2)
25.76	3.4583	100.0	(0,0,0,4)
26.44	3.3714	3.0	(3,-2,-1,0)
26.56	3.3559	2.8	(3,-1,-2,0)
26.77	3.3304	4.8	(2,1,-3,0)
27.23	3.2755	48.0	(3,-2,-1,1)
27.35	3.2613	48.7	(3,-1,-2,1)
27.55	3.2379	43.9	(2,1,-3,1)
27.66	3.2251	1.9	(1,-1,0,4)
27.70	3.2205	3.8	(1,0,-1,4)
29.47	3.0306	7.1	(3,-2,-1,2)
29.59	3.0192	6.1	(3,-1,-2,2)
29.77	3.0007	11.0	(2,1,-3,2)
30.01	2.9779	18.9	(3,-3,0,0)
30.34	2.9461	35.3	(3,0,-3,0)
31.17	2.8692	63.6	(2,-1,-1,4)
31.28	2.8596	31.5	(1,1,-2,4)

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Energy Properties

Formation Energy/atom

-1.82326

eV/atom

Energy/atom

-7.80292

eV/atom

Energy above Hull

0.0116

eV/atom

Uncorrected Energy

-6.9237

eV/atom

Volume/atom

12.57

Å³

c/a Ratio

1.3457

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

100.0066

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.079570

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9174

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6269

J/mol·K

Ω Parameter

1.8265

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.629%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8422

smaller = more stable mixing

VEC

4.840

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.214

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8350

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacaems

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-649813

Reference Citation

The crystal structure and related material properties of Mn7(PbO5)3 were obtained from the Materials Project database (MP-ID: mp-649813, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Mn7(PbO5)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.27942861
_cell_length_b   10.27942861
_cell_length_c   13.83318200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.70681137
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn7(PbO5)3
_chemical_formula_sum   'Mn28 Pb12 O60'
_cell_volume   1256.76252959
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mn  Mn0  1  0.33482300  0.16907100  0.49990400  1.0
  Mn  Mn1  1  0.33482300  0.16907100  0.00009600  1.0
  Mn  Mn2  1  0.66342800  0.33069000  0.35331700  1.0
  Mn  Mn3  1  0.16620300  0.83379700  0.50000000  1.0
  Mn  Mn4  1  0.33657200  0.66931000  0.64668300  1.0
  Mn  Mn5  1  0.66517700  0.83092900  0.50009600  1.0
  Mn  Mn6  1  0.00000000  0.50000000  0.50000000  1.0
  Mn  Mn7  1  0.66342800  0.33069000  0.14668300  1.0
  Mn  Mn8  1  0.66517700  0.83092900  0.99990400  1.0
  Mn  Mn9  1  0.83379700  0.16620300  0.00000000  1.0
  Mn  Mn10  1  0.50000000  0.50000000  0.50000000  1.0
  Mn  Mn11  1  0.50000000  0.50000000  0.00000000  1.0
  Mn  Mn12  1  0.83092900  0.66517700  0.50009600  1.0
  Mn  Mn13  1  0.50000000  0.00000000  0.50000000  1.0
  Mn  Mn14  1  0.33657200  0.66931000  0.85331700  1.0
  Mn  Mn15  1  0.33069000  0.66342800  0.35331700  1.0
  Mn  Mn16  1  0.50000000  0.00000000  0.00000000  1.0
  Mn  Mn17  1  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn18  1  0.66931000  0.33657200  0.64668300  1.0
  Mn  Mn19  1  0.33069000  0.66342800  0.14668300  1.0
  Mn  Mn20  1  0.16907100  0.33482300  0.49990400  1.0
  Mn  Mn21  1  0.00000000  0.50000000  0.00000000  1.0
  Mn  Mn22  1  0.83092900  0.66517700  0.99990400  1.0
  Mn  Mn23  1  0.66931000  0.33657200  0.85331700  1.0
  Mn  Mn24  1  0.16620300  0.83379700  0.00000000  1.0
  Mn  Mn25  1  0.16907100  0.33482300  0.00009600  1.0
  Mn  Mn26  1  0.83379700  0.16620300  0.50000000  1.0
  Mn  Mn27  1  0.00000000  0.00000000  0.50000000  1.0
  Pb  Pb28  1  0.00322800  0.27171300  0.75000000  1.0
  Pb  Pb29  1  0.26333400  0.26333400  0.25000000  1.0
  Pb  Pb30  1  0.38721700  0.99730500  0.25000000  1.0
  Pb  Pb31  1  0.39506900  0.39506900  0.75000000  1.0
  Pb  Pb32  1  0.73666600  0.73666600  0.75000000  1.0
  Pb  Pb33  1  0.27171300  0.00322800  0.75000000  1.0
  Pb  Pb34  1  0.99677200  0.72828700  0.25000000  1.0
  Pb  Pb35  1  0.00269500  0.61278300  0.75000000  1.0
  Pb  Pb36  1  0.72828700  0.99677200  0.25000000  1.0
  Pb  Pb37  1  0.61278300  0.00269500  0.75000000  1.0
  Pb  Pb38  1  0.99730500  0.38721700  0.25000000  1.0
  Pb  Pb39  1  0.60493100  0.60493100  0.25000000  1.0
  O  O40  1  0.48683400  0.33176600  0.92279000  1.0
  O  O41  1  0.83654400  0.99992800  0.57166600  1.0
  O  O42  1  0.16280700  0.64511500  0.25000000  1.0
  O  O43  1  0.35488500  0.83719300  0.75000000  1.0
  O  O44  1  0.67349200  0.99684100  0.07412600  1.0
  O  O45  1  0.66823400  0.51316600  0.42279000  1.0
  O  O46  1  0.81916100  0.46967100  0.25000000  1.0
  O  O47  1  0.51316600  0.66823400  0.42279000  1.0
  O  O48  1  0.16345600  0.00007200  0.42833400  1.0
  O  O49  1  0.46967100  0.81916100  0.25000000  1.0
  O  O50  1  0.32650800  0.00315900  0.92587400  1.0
  O  O51  1  0.51316600  0.66823400  0.07721000  1.0
  O  O52  1  0.32728500  0.32728500  0.07448700  1.0
  O  O53  1  0.00007200  0.16345600  0.42833400  1.0
  O  O54  1  0.64511500  0.16280700  0.25000000  1.0
  O  O55  1  0.32650800  0.00315900  0.57412600  1.0
  O  O56  1  0.51127500  0.83742400  0.92219400  1.0
  O  O57  1  0.00007200  0.16345600  0.07166600  1.0
  O  O58  1  0.53032900  0.18083900  0.75000000  1.0
  O  O59  1  0.48683400  0.33176600  0.57721000  1.0
  O  O60  1  0.16345600  0.00007200  0.07166600  1.0
  O  O61  1  0.65470700  0.48471700  0.75000000  1.0
  O  O62  1  0.00315900  0.32650800  0.92587400  1.0
  O  O63  1  0.99992800  0.83654400  0.57166600  1.0
  O  O64  1  0.83654400  0.99992800  0.92833400  1.0
  O  O65  1  0.15461100  0.67059800  0.57702900  1.0
  O  O66  1  0.66823400  0.51316600  0.07721000  1.0
  O  O67  1  0.99992800  0.83654400  0.92833400  1.0
  O  O68  1  0.83742400  0.51127500  0.92219400  1.0
  O  O69  1  0.67059800  0.15461100  0.92297100  1.0
  O  O70  1  0.16416800  0.16416800  0.57151600  1.0
  O  O71  1  0.16257600  0.48872500  0.42219400  1.0
  O  O72  1  0.83742400  0.51127500  0.57780600  1.0
  O  O73  1  0.33176600  0.48683400  0.92279000  1.0
  O  O74  1  0.67059800  0.15461100  0.57702900  1.0
  O  O75  1  0.48872500  0.16257600  0.07780600  1.0
  O  O76  1  0.18083900  0.53032900  0.75000000  1.0
  O  O77  1  0.99684100  0.67349200  0.42587400  1.0
  O  O78  1  0.32940200  0.84538900  0.42297100  1.0
  O  O79  1  0.84538900  0.32940200  0.42297100  1.0
  O  O80  1  0.15461100  0.67059800  0.92297100  1.0
  O  O81  1  0.83583200  0.83583200  0.42848400  1.0
  O  O82  1  0.67349200  0.99684100  0.42587400  1.0
  O  O83  1  0.67271500  0.67271500  0.57448700  1.0
  O  O84  1  0.83719300  0.35488500  0.75000000  1.0
  O  O85  1  0.48471700  0.65470700  0.75000000  1.0
  O  O86  1  0.33176600  0.48683400  0.57721000  1.0
  O  O87  1  0.16416800  0.16416800  0.92848400  1.0
  O  O88  1  0.83583200  0.83583200  0.07151600  1.0
  O  O89  1  0.84538900  0.32940200  0.07702900  1.0
  O  O90  1  0.51528400  0.34529300  0.25000000  1.0
  O  O91  1  0.32940200  0.84538900  0.07702900  1.0
  O  O92  1  0.99684100  0.67349200  0.07412600  1.0
  O  O93  1  0.00315900  0.32650800  0.57412600  1.0
  O  O94  1  0.48872500  0.16257600  0.42219400  1.0
  O  O95  1  0.34529300  0.51528400  0.25000000  1.0
  O  O96  1  0.16257600  0.48872500  0.07780600  1.0
  O  O97  1  0.32728500  0.32728500  0.42551300  1.0
  O  O98  1  0.51127500  0.83742400  0.57780600  1.0
  O  O99  1  0.67271500  0.67271500  0.92551300  1.0

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