La16Mn15O48

高熵材料 HEA 传统材料 TRA

MP-ID: mp-863425 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

La16Mn15O48

MP-ID

mp-863425

Elements

Sites

Density

6.4388

g/cm³

Volume

983.75

Å³

Cell a

7.8908

Cell b

7.9005

Cell c

15.7802

α Angle

90.05

β Angle

90.15

γ Angle

90.10

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
19.48	4.5576	1.6	(1,-1,2)
22.51	3.9502	34.3	(0,2,0)
22.54	3.9454	34.5	(2,0,0)
22.54	3.9450	38.8	(0,0,4)
25.20	3.5336	1.9	(0,2,-2)
25.21	3.5325	1.5	(2,0,-2)
25.22	3.5309	6.7	(0,2,2)
25.26	3.5251	6.0	(2,0,2)
28.27	3.1572	1.1	(0,2,3)
32.03	2.7940	92.2	(2,-2,0)
32.04	2.7933	100.0	(2,0,-4)
32.05	2.7927	99.5	(0,2,-4)
32.08	2.7901	95.1	(0,2,4)
32.09	2.7891	90.0	(2,2,0)
32.13	2.7861	95.1	(2,0,4)
34.07	2.6317	5.1	(2,2,-2)
34.12	2.6276	5.0	(2,2,2)
37.76	2.3827	1.3	(1,-3,2)
37.76	2.3826	2.3	(1,-3,-2)
37.77	2.3820	1.7	(3,-1,-2)
37.82	2.3790	1.0	(3,-1,2)
37.82	2.3786	1.7	(1,-1,6)
39.50	2.2813	26.1	(2,-2,-4)
39.52	2.2801	26.9	(2,2,-4)

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Energy Properties

Formation Energy/atom

-2.99484

eV/atom

Energy/atom

-8.74052

eV/atom

Energy above Hull

0.1773

eV/atom

Uncorrected Energy

-8.0064

eV/atom

Volume/atom

12.45

Å³

c/a Ratio

1.9998

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

57.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.057940

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.608

Element Family

Metalloid-Nonmetal

Solute Fraction

0.392

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9416

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.8285

J/mol·K

Ω Parameter

4.2903

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.173%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0458

smaller = more stable mixing

VEC

4.367

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.028

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8571

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaebcpd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-863425

Reference Citation

The crystal structure and related material properties of La16Mn15O48 were obtained from the Materials Project database (MP-ID: mp-863425, 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_La16Mn15O48
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.89078500
_cell_length_b   7.90047593
_cell_length_c   15.78023689
_cell_angle_alpha   90.05485689
_cell_angle_beta   90.14931915
_cell_angle_gamma   90.09955091
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La16Mn15O48
_chemical_formula_sum   'La16 Mn15 O48'
_cell_volume   983.74978736
_cell_formula_units_Z   1
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
  La  La0  1  0.27542200  0.75327400  0.88161200  1.0
  La  La1  1  0.26529100  0.76032700  0.37457700  1.0
  La  La2  1  0.73470900  0.23967300  0.62542300  1.0
  La  La3  1  0.72457800  0.24672600  0.11838800  1.0
  La  La4  1  0.74214600  0.73418500  0.62596200  1.0
  La  La5  1  0.24888300  0.23958800  0.12039100  1.0
  La  La6  1  0.23995700  0.23213100  0.62683900  1.0
  La  La7  1  0.72482800  0.71521300  0.11653400  1.0
  La  La8  1  0.76004300  0.76786900  0.37316100  1.0
  La  La9  1  0.27517200  0.28478700  0.88346600  1.0
  La  La10  1  0.25785400  0.26581500  0.37403800  1.0
  La  La11  1  0.75111700  0.76041200  0.87960900  1.0
  La  La12  1  0.76806700  0.25748100  0.37254300  1.0
  La  La13  1  0.75831500  0.26872100  0.87964400  1.0
  La  La14  1  0.23193300  0.74251900  0.62745700  1.0
  La  La15  1  0.24168500  0.73127900  0.12035600  1.0
  Mn  Mn16  1  0.50000000  0.00000000  0.00000000  1.0
  Mn  Mn17  1  0.50000000  0.00000000  0.50000000  1.0
  Mn  Mn18  1  0.50051100  0.00121300  0.75071100  1.0
  Mn  Mn19  1  0.49948900  0.99878700  0.24928900  1.0
  Mn  Mn20  1  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn21  1  0.99988800  0.99956800  0.24637400  1.0
  Mn  Mn22  1  0.50066400  0.50090700  0.74825700  1.0
  Mn  Mn23  1  0.00000000  0.00000000  0.50000000  1.0
  Mn  Mn24  1  0.00011200  0.00043200  0.75362600  1.0
  Mn  Mn25  1  0.50000000  0.50000000  0.50000000  1.0
  Mn  Mn26  1  0.49933600  0.49909300  0.25174300  1.0
  Mn  Mn27  1  0.00038000  0.49835100  0.75078400  1.0
  Mn  Mn28  1  0.00000000  0.50000000  0.50000000  1.0
  Mn  Mn29  1  0.00000000  0.50000000  0.00000000  1.0
  Mn  Mn30  1  0.99962000  0.50164900  0.24921600  1.0
  O  O31  1  0.52139000  0.74945000  0.27434300  1.0
  O  O32  1  0.52392600  0.75150600  0.76948400  1.0
  O  O33  1  0.52459900  0.76645400  0.98046900  1.0
  O  O34  1  0.52373900  0.75182900  0.47837200  1.0
  O  O35  1  0.54175900  0.96291300  0.12495500  1.0
  O  O36  1  0.54435500  0.96751000  0.62531900  1.0
  O  O37  1  0.45824100  0.03708700  0.87504500  1.0
  O  O38  1  0.45564500  0.03249000  0.37468100  1.0
  O  O39  1  0.74912500  0.47808400  0.72548100  1.0
  O  O40  1  0.74916800  0.47753300  0.52150700  1.0
  O  O41  1  0.24794900  0.97133800  0.01936200  1.0
  O  O42  1  0.24931500  0.97561100  0.22840000  1.0
  O  O43  1  0.76664500  0.46955300  0.01968800  1.0
  O  O44  1  0.74843300  0.47492600  0.22987100  1.0
  O  O45  1  0.24941800  0.97629100  0.52086600  1.0
  O  O46  1  0.24934900  0.97768200  0.72867000  1.0
  O  O47  1  0.47540100  0.23354600  0.01953100  1.0
  O  O48  1  0.47607400  0.24849400  0.23051600  1.0
  O  O49  1  0.47861000  0.25055000  0.72565700  1.0
  O  O50  1  0.47626100  0.24817100  0.52162800  1.0
  O  O51  1  0.03160300  0.95783000  0.37338000  1.0
  O  O52  1  0.53347200  0.46133800  0.86387200  1.0
  O  O53  1  0.53436400  0.45210000  0.37288000  1.0
  O  O54  1  0.03022700  0.94696700  0.87662000  1.0
  O  O55  1  0.46652800  0.53866200  0.13612800  1.0
  O  O56  1  0.96977300  0.05303300  0.12338000  1.0
  O  O57  1  0.46563600  0.54790000  0.62712000  1.0
  O  O58  1  0.96839700  0.04217000  0.62662000  1.0
  O  O59  1  0.03043300  0.24927600  0.97966800  1.0
  O  O60  1  0.02520400  0.25042300  0.77222600  1.0
  O  O61  1  0.02278700  0.25114800  0.27163400  1.0
  O  O62  1  0.02266200  0.24974600  0.47941700  1.0
  O  O63  1  0.25156700  0.52507400  0.77012900  1.0
  O  O64  1  0.25087500  0.52191600  0.27451900  1.0
  O  O65  1  0.25083200  0.52246700  0.47849300  1.0
  O  O66  1  0.23335500  0.53044700  0.98031200  1.0
  O  O67  1  0.75065100  0.02231800  0.27133000  1.0
  O  O68  1  0.75205100  0.02866200  0.98063800  1.0
  O  O69  1  0.75058200  0.02370900  0.47913400  1.0
  O  O70  1  0.75068500  0.02438900  0.77160000  1.0
  O  O71  1  0.04924300  0.47048700  0.12508000  1.0
  O  O72  1  0.04428300  0.46702500  0.62531100  1.0
  O  O73  1  0.95571700  0.53297500  0.37468900  1.0
  O  O74  1  0.95075700  0.52951300  0.87492000  1.0
  O  O75  1  0.96956700  0.75072400  0.02033200  1.0
  O  O76  1  0.97479600  0.74957700  0.22777400  1.0
  O  O77  1  0.97721300  0.74885200  0.72836600  1.0
  O  O78  1  0.97733800  0.75025400  0.52058300  1.0

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