Sc2MnGe

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-999249 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Sc2MnGe

MP-ID

mp-999249

Elements

Sites

Density

5.3657

g/cm³

Volume

67.31

Å³

Cell a

4.5659

Cell b

4.5659

Cell c

4.5659

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 9)

2θ	d (Å)	I	hkl
23.87	3.7280	5.2	(1,1,1)
39.47	2.2830	100.0	(2,1,1)
46.65	1.9469	3.0	(2,2,1)
57.05	1.6143	15.8	(2,2,0)
62.72	1.4814	1.3	(3,2,2)
71.59	1.3181	30.5	(3,3,2)
76.69	1.2427	1.0	(3,3,3)
84.97	1.1415	9.4	(4,2,2)
89.87	1.0915	1.1	(4,3,2)

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Energy Properties

Formation Energy/atom

-0.18636

eV/atom

Energy/atom

-6.79886

eV/atom

Energy above Hull

0.4117

eV/atom

Uncorrected Energy

-6.7989

eV/atom

Volume/atom

16.83

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0011

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.014870

μB/Å³

Elastic Properties

K_VRH

80.831

GPa

G_VRH

13.991

GPa

Young's Modulus E

39.683

GPa

Poisson Ratio ν

0.418

Pugh Ratio K/G

5.777

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

-450.006

Lame λ

71.504

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-450.0060

Homogeneous Poisson ν

0.4180

Debye Temperature

212.8

Sound Velocity

1,832.5

m/s

Homogeneity

0.4180

Related Tasks

Related computation task IDs (5)

aaacioqf aaaddltq aaadwmmy aaaetsnn aaafiucj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999249

Reference Citation

The crystal structure and related material properties of Sc2MnGe were obtained from the Materials Project database (MP-ID: mp-999249, 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_Sc2MnGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56589738
_cell_length_b   4.56589738
_cell_length_c   4.56589738
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2MnGe
_chemical_formula_sum   'Sc2 Mn1 Ge1'
_cell_volume   67.30749714
_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
  Sc  Sc0  1  0.00000000  0.00000000  0.00000000  1.0
  Sc  Sc1  1  0.25000000  0.25000000  0.25000000  1.0
  Mn  Mn2  1  0.50000000  0.50000000  0.50000000  1.0
  Ge  Ge3  1  0.75000000  0.75000000  0.75000000  1.0

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