Mn2GeSe4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-640047 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Mn2GeSe4

MP-ID

mp-640047

Elements

Sites

Density

4.9707

g/cm³

Volume

665.93

Å³

Cell a

6.3445

Cell b

7.8099

Cell c

13.4395

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
13.18	6.7198	3.8	(0,0,2)
17.41	5.0938	20.4	(0,1,2)
18.01	4.9244	9.6	(1,1,0)
19.20	4.6238	5.9	(1,1,1)
19.24	4.6132	3.8	(1,0,2)
22.38	3.9720	3.1	(1,1,2)
22.77	3.9050	5.5	(0,2,0)
24.32	3.6595	8.6	(1,0,3)
26.40	3.3763	8.8	(0,2,2)
26.53	3.3599	4.6	(0,0,4)
26.91	3.3138	25.0	(1,1,3)
27.63	3.2282	25.8	(1,2,1)
28.13	3.1723	14.9	(2,0,0)
28.92	3.0874	2.2	(2,0,1)
28.93	3.0864	2.9	(0,1,4)
29.98	2.9805	100.0	(1,2,2)
30.10	2.9692	53.4	(1,0,4)
31.15	2.8712	11.6	(2,1,1)
33.56	2.6702	1.5	(1,2,3)
34.65	2.5889	5.6	(2,0,3)
35.24	2.5469	1.5	(0,2,4)
36.30	2.4750	3.0	(1,0,5)
37.12	2.4219	3.4	(2,2,1)
38.07	2.3636	1.2	(1,2,4)

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Energy Properties

Formation Energy/atom

-0.60020

eV/atom

Energy/atom

-5.87602

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.0488

eV/atom

Volume/atom

23.78

Å³

c/a Ratio

2.1183

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

39.9990

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.060060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

10.1453

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.708%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4424

smaller = more stable mixing

VEC

4.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.697

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaadvwpc aaagabux

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-640047

Reference Citation

The crystal structure and related material properties of Mn2GeSe4 were obtained from the Materials Project database (MP-ID: mp-640047, 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_Mn2GeSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34450408
_cell_length_b   7.80991998
_cell_length_c   13.43952943
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2GeSe4
_chemical_formula_sum   'Mn8 Ge4 Se16'
_cell_volume   665.92961297
_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  0.50128665  0.25000000  0.76704998  1.0
  Mn  Mn1  1  -0.00128665  0.25000000  0.26704998  1.0
  Mn  Mn2  1  0.00128665  0.75000000  0.73295002  1.0
  Mn  Mn3  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Mn  Mn4  1  0.49871335  0.75000000  0.23295002  1.0
  Mn  Mn5  1  0.50000000  0.50000000  0.50000000  1.0
  Mn  Mn6  1  0.50000000  -0.00000000  0.50000000  1.0
  Mn  Mn7  1  -0.00000000  0.50000000  -0.00000000  1.0
  Ge  Ge8  1  0.41173506  0.25000000  0.08750772  1.0
  Ge  Ge9  1  0.91173506  0.75000000  0.41249228  1.0
  Ge  Ge10  1  0.08826494  0.25000000  0.58750772  1.0
  Ge  Ge11  1  0.58826494  0.75000000  0.91249228  1.0
  Se  Se12  1  0.75321821  -0.01384259  0.83202056  1.0
  Se  Se13  1  0.75159232  0.75000000  0.57279019  1.0
  Se  Se14  1  0.78085939  0.25000000  0.09221547  1.0
  Se  Se15  1  0.74678179  0.51384259  0.33202056  1.0
  Se  Se16  1  0.28085939  0.75000000  0.40778453  1.0
  Se  Se17  1  0.74678179  -0.01384259  0.33202056  1.0
  Se  Se18  1  0.74840768  0.75000000  0.07279019  1.0
  Se  Se19  1  0.71914061  0.25000000  0.59221547  1.0
  Se  Se20  1  0.25159232  0.25000000  0.92720981  1.0
  Se  Se21  1  0.21914061  0.75000000  0.90778453  1.0
  Se  Se22  1  0.24840768  0.25000000  0.42720981  1.0
  Se  Se23  1  0.24678179  0.48615741  0.16797944  1.0
  Se  Se24  1  0.24678179  0.01384259  0.16797944  1.0
  Se  Se25  1  0.75321821  0.51384259  0.83202056  1.0
  Se  Se26  1  0.25321821  0.48615741  0.66797944  1.0
  Se  Se27  1  0.25321821  0.01384259  0.66797944  1.0

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