Na3Mn2(GeO4)3

高熵材料 HEA

MP-ID: mp-1013842 · Space group: Ia-3d (#230)

Materials Project API

Basic Information

Formula

Na3Mn2(GeO4)3

MP-ID

mp-1013842

Elements

Sites

Density

4.2352

g/cm³

Volume

923.36

Å³

Cell a

10.6269

Cell b

10.6224

Cell c

10.6250

α Angle

109.46

β Angle

109.48

γ Angle

109.47

Space Group

Ia-3d

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.6802

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
17.70	5.0097	23.1	(2,0,-1)
17.71	5.0094	23.1	(2,-1,0)
17.71	5.0093	23.1	(1,0,1)
17.71	5.0093	23.2	(2,-1,-1)
17.71	5.0090	23.3	(1,1,0)
17.71	5.0090	23.1	(1,0,-2)
17.71	5.0088	23.1	(0,1,1)
17.71	5.0086	23.1	(1,1,-2)
17.71	5.0084	23.2	(0,1,-2)
17.71	5.0078	23.2	(1,-2,0)
17.71	5.0077	23.2	(1,-2,1)
17.71	5.0076	23.2	(0,2,-1)
20.47	4.3385	5.9	(2,0,0)
20.47	4.3382	5.9	(2,0,-2)
20.47	4.3379	5.9	(0,0,2)
20.48	4.3374	5.8	(2,-2,0)
20.48	4.3371	5.8	(0,2,0)
20.48	4.3368	5.8	(0,2,-2)
27.19	3.2796	8.4	(3,0,-1)
27.19	3.2796	8.3	(3,0,-2)
27.19	3.2795	8.4	(3,-1,0)
27.19	3.2795	8.4	(2,0,1)
27.19	3.2794	8.3	(3,-1,-2)
27.19	3.2794	8.3	(2,1,0)

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Energy Properties

Formation Energy/atom

-1.94644

eV/atom

Energy/atom

-6.72613

eV/atom

Energy above Hull

0.0647

eV/atom

Uncorrected Energy

-6.1471

eV/atom

Volume/atom

11.54

Å³

c/a Ratio

0.9998

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021660

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

1.1059

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1944

J/mol·K

Ω Parameter

0.9156

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.353%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0003

smaller = more stable mixing

VEC

3.850

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.239

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacfsax aaaefgdt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1013842

Reference Citation

The crystal structure and related material properties of Na3Mn2(GeO4)3 were obtained from the Materials Project database (MP-ID: mp-1013842, 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

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Raw CIF Data

# generated using pymatgen
data_Na3Mn2(GeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.62692797
_cell_length_b   10.62243543
_cell_length_c   10.62496609
_cell_angle_alpha   109.46131482
_cell_angle_beta   109.47824686
_cell_angle_gamma   109.46794854
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Mn2(GeO4)3
_chemical_formula_sum   'Na12 Mn8 Ge12 O48'
_cell_volume   923.35872841
_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
  Na  Na0  1  0.62502900  0.25003600  0.87490100  1.0
  Na  Na1  1  0.87521700  0.75043200  0.62504100  1.0
  Na  Na2  1  0.74996700  0.62500700  0.87507300  1.0
  Na  Na3  1  0.24976400  0.87519100  0.62476200  1.0
  Na  Na4  1  0.87499600  0.62537200  0.25013400  1.0
  Na  Na5  1  0.62514900  0.87508400  0.75012500  1.0
  Na  Na6  1  0.37497100  0.74996400  0.12509800  1.0
  Na  Na7  1  0.12478300  0.24956800  0.37495800  1.0
  Na  Na8  1  0.25003300  0.37499300  0.12492700  1.0
  Na  Na9  1  0.75023600  0.12481000  0.37523800  1.0
  Na  Na10  1  0.12500400  0.37462800  0.74986600  1.0
  Na  Na11  1  0.37485000  0.12491600  0.24987400  1.0
  Mn  Mn12  1  0.50000100  0.50000000  0.49999900  1.0
  Mn  Mn13  1  0.50000200  0.50000200  0.00000000  1.0
  Mn  Mn14  1  0.49999900  0.00000000  0.50000100  1.0
  Mn  Mn15  1  0.00000000  0.49999900  0.49999800  1.0
  Mn  Mn16  1  0.50000100  0.00000100  0.00000100  1.0
  Mn  Mn17  1  0.00000000  0.00000100  0.50000100  1.0
  Mn  Mn18  1  0.00000000  0.50000100  0.00000000  1.0
  Mn  Mn19  1  0.00000100  0.99999900  0.99999900  1.0
  Ge  Ge20  1  0.87493300  0.12483800  0.74977000  1.0
  Ge  Ge21  1  0.12506400  0.87515700  0.25022900  1.0
  Ge  Ge22  1  0.25007400  0.62499000  0.37500300  1.0
  Ge  Ge23  1  0.12499300  0.74998100  0.87504800  1.0
  Ge  Ge24  1  0.75019400  0.87508000  0.12515800  1.0
  Ge  Ge25  1  0.37482500  0.24987700  0.62501300  1.0
  Ge  Ge26  1  0.62517800  0.75012400  0.37499000  1.0
  Ge  Ge27  1  0.87500400  0.25002000  0.12495400  1.0
  Ge  Ge28  1  0.24980700  0.12491800  0.87484200  1.0
  Ge  Ge29  1  0.74992500  0.37501100  0.62499700  1.0
  Ge  Ge30  1  0.37494600  0.62499700  0.75003000  1.0
  Ge  Ge31  1  0.62505200  0.37500100  0.24997200  1.0
  O  O32  1  0.80538400  0.41790100  0.81869000  1.0
  O  O33  1  0.08108400  0.88666000  0.40025200  1.0
  O  O34  1  0.68131200  0.09918700  0.98669300  1.0
  O  O35  1  0.69474100  0.51354300  0.61257900  1.0
  O  O36  1  0.69446200  0.68113600  0.08152800  1.0
  O  O37  1  0.51326600  0.61246400  0.69462000  1.0
  O  O38  1  0.09933600  0.61265200  0.41804300  1.0
  O  O39  1  0.61204800  0.69461700  0.51322800  1.0
  O  O40  1  0.40083200  0.81874000  0.51353600  1.0
  O  O41  1  0.88704200  0.98663300  0.80549000  1.0
  O  O42  1  0.98647100  0.80521400  0.88724600  1.0
  O  O43  1  0.08198700  0.69460900  0.68127100  1.0
  O  O44  1  0.61275200  0.41795200  0.09919200  1.0
  O  O45  1  0.51321800  0.40088800  0.81871700  1.0
  O  O46  1  0.68129300  0.08215500  0.69449300  1.0
  O  O47  1  0.41846600  0.09958700  0.61295800  1.0
  O  O48  1  0.81875100  0.51335200  0.40068200  1.0
  O  O49  1  0.40114600  0.08255600  0.88795300  1.0
  O  O50  1  0.09979000  0.98643400  0.68088300  1.0
  O  O51  1  0.59916800  0.18125800  0.48646200  1.0
  O  O52  1  0.98685100  0.68140300  0.09891100  1.0
  O  O53  1  0.81911200  0.80556900  0.41892400  1.0
  O  O54  1  0.88742200  0.40097300  0.08219800  1.0
  O  O55  1  0.80552100  0.88765300  0.98676900  1.0
  O  O56  1  0.19461600  0.58209800  0.18130800  1.0
  O  O57  1  0.91891400  0.11333900  0.59974900  1.0
  O  O58  1  0.31869000  0.90081400  0.01330900  1.0
  O  O59  1  0.30525900  0.48645700  0.38742100  1.0
  O  O60  1  0.30554100  0.31886700  0.91847500  1.0
  O  O61  1  0.48673300  0.38753600  0.30538000  1.0
  O  O62  1  0.90066400  0.38734600  0.58195400  1.0
  O  O63  1  0.38795200  0.30538600  0.48677300  1.0
  O  O64  1  0.19447800  0.11234800  0.01323000  1.0
  O  O65  1  0.11257700  0.59903000  0.91780200  1.0
  O  O66  1  0.18088900  0.19443200  0.58107700  1.0
  O  O67  1  0.58222700  0.18122600  0.19481000  1.0
  O  O68  1  0.01315000  0.31859700  0.90109000  1.0
  O  O69  1  0.90021200  0.01356900  0.31911800  1.0
  O  O70  1  0.59885500  0.91744500  0.11204700  1.0
  O  O71  1  0.18124700  0.48664700  0.59931700  1.0
  O  O72  1  0.58153300  0.90041400  0.38704200  1.0
  O  O73  1  0.31870700  0.91784400  0.30550700  1.0
  O  O74  1  0.48678200  0.59911200  0.18128400  1.0
  O  O75  1  0.38724700  0.58204700  0.90080800  1.0
  O  O76  1  0.91801200  0.30539000  0.31872600  1.0
  O  O77  1  0.01353100  0.19478600  0.11275400  1.0
  O  O78  1  0.11295700  0.01336500  0.19450800  1.0
  O  O79  1  0.41777300  0.81877400  0.80519000  1.0

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