SmNiGe2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-980760 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

SmNiGe2

MP-ID

mp-980760

Elements

Sites

Density

8.1258

g/cm³

Volume

144.82

Å³

Cell a

4.1567

Cell b

4.1914

Cell c

8.5723

α Angle

75.85

β Angle

90.00

γ Angle

90.00

Space Group

Cmcm

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
10.64	8.3121	3.6	(0,0,1)
21.38	4.1561	1.7	(0,0,2)
23.94	3.7178	7.0	(1,0,1)
26.67	3.3429	5.1	(0,1,2)
30.41	2.9390	3.9	(1,0,2)
30.77	2.9060	21.6	(1,1,1)
32.31	2.7707	6.0	(0,0,3)
34.43	2.6050	100.0	(1,1,2)
34.43	2.6048	39.0	(0,1,3)
39.07	2.3055	30.9	(1,0,3)
40.89	2.2073	6.2	(1,1,3)
43.17	2.0957	29.4	(0,2,1)
43.55	2.0784	28.7	(2,0,0)
43.55	2.0780	1.2	(0,0,4)
49.01	1.8587	11.7	(1,0,4)
49.25	1.8503	2.2	(1,1,4)
49.96	1.8256	2.1	(1,2,2)
51.80	1.7650	1.8	(2,1,2)
53.72	1.7063	1.5	(1,2,3)
54.27	1.6903	13.6	(0,1,5)
54.93	1.6714	2.7	(0,2,4)
55.25	1.6626	2.7	(2,0,3)
56.66	1.6246	18.3	(2,1,3)
58.99	1.5658	3.1	(1,1,5)

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Energy Properties

Formation Energy/atom

-0.73651

eV/atom

Energy/atom

-5.67271

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.1513

eV/atom

Volume/atom

18.10

Å³

c/a Ratio

2.0623

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

99.958

GPa

G_VRH

44.624

GPa

Young's Modulus E

116.531

GPa

Poisson Ratio ν

0.306

Pugh Ratio K/G

2.240

Vickers Hardness Est.

4.182

GPa

Ductility

Brittle

Anisotropy

0.437

Lame λ

70.209

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ge · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

17.2252

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.696%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3517

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.690

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Ge-rich Multi-Component

Matrix Element

Ge · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4370

Homogeneous Poisson ν

0.3060

Debye Temperature

357.0

Sound Velocity

2,619.5

m/s

Homogeneity

0.3060

Related Tasks

Related computation task IDs (4)

aaadmlds aaaelzkp aaaeupjw aaafaayr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-980760

Reference Citation

The crystal structure and related material properties of SmNiGe2 were obtained from the Materials Project database (MP-ID: mp-980760, 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_SmNiGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15670837
_cell_length_b   4.19143673
_cell_length_c   8.57225024
_cell_angle_alpha   75.84906943
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmNiGe2
_chemical_formula_sum   'Sm2 Ni2 Ge4'
_cell_volume   144.81868135
_cell_formula_units_Z   2
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
  Sm  Sm0  1  0.25000000  0.89161209  0.21677582  1.0
  Sm  Sm1  1  0.74999900  0.10838691  0.78322418  1.0
  Ni  Ni2  1  0.74999900  0.31884350  0.36230999  1.0
  Ni  Ni3  1  0.25000000  0.68115550  0.63769001  1.0
  Ge  Ge4  1  0.74999900  0.45730219  0.08539563  1.0
  Ge  Ge5  1  0.25000000  0.25033611  0.49932778  1.0
  Ge  Ge6  1  0.74999900  0.74966289  0.50067322  1.0
  Ge  Ge7  1  0.25000000  0.54269781  0.91460437  1.0

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