Sm2GeRh3

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-31402 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Sm2GeRh3

MP-ID

mp-31402

Elements

Sites

Density

10.4113

g/cm³

Volume

108.79

Å³

Cell a

5.1270

Cell b

5.1270

Cell c

5.1270

α Angle

66.58

β Angle

66.58

γ Angle

66.58

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
19.68	4.5103	1.4	(1,0,0)
23.60	3.7702	3.5	(1,1,0)
31.80	2.8141	37.9	(1,-1,0)
31.80	2.8141	18.9	(1,0,-1)
35.35	2.5389	21.3	(1,1,2)
35.35	2.5389	21.3	(1,2,1)
35.35	2.5389	21.3	(2,1,1)
37.68	2.3875	100.0	(1,1,-1)
39.26	2.2950	49.1	(1,0,2)
39.26	2.2950	73.7	(2,0,1)
39.26	2.2950	24.6	(2,1,0)
39.98	2.2551	40.2	(0,2,0)
39.98	2.2551	20.1	(2,0,0)
42.27	2.1383	16.1	(1,2,2)
42.27	2.1383	32.2	(2,2,1)
45.76	1.9829	18.0	(2,2,2)
56.65	1.6247	3.7	(1,-2,1)
56.65	1.6247	7.4	(2,-1,-1)
58.98	1.5662	4.9	(0,3,1)
58.98	1.5662	14.6	(1,3,0)
58.98	1.5662	9.7	(3,1,0)
61.70	1.5034	12.9	(0,3,0)
61.70	1.5034	12.9	(0,0,3)
61.70	1.5034	6.4	(2,2,-1)

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Energy Properties

Formation Energy/atom

-0.83518

eV/atom

Energy/atom

-6.86071

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.1946

eV/atom

Volume/atom

18.13

Å³

c/a Ratio

1.0000

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

131.740

GPa

G_VRH

45.013

GPa

Young's Modulus E

121.232

GPa

Poisson Ratio ν

0.347

Pugh Ratio K/G

2.927

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

1.620

Lame λ

101.731

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

20.7452

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.925%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5006

smaller = more stable mixing

VEC

7.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.717

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmsxl aaadssch aaaemhud aaaeusrt aaafdenb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31402

Reference Citation

The crystal structure and related material properties of Sm2GeRh3 were obtained from the Materials Project database (MP-ID: mp-31402, 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_Sm2GeRh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12695494
_cell_length_b   5.12695668
_cell_length_c   5.12695664
_cell_angle_alpha   66.57949004
_cell_angle_beta   66.57948381
_cell_angle_gamma   66.57949885
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2GeRh3
_chemical_formula_sum   'Sm2 Ge1 Rh3'
_cell_volume   108.78759677
_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
  Sm  Sm0  1  0.87122336  0.87122336  0.87122336  1.0
  Sm  Sm1  1  0.12877664  0.12877664  0.12877664  1.0
  Ge  Ge2  1  0.50000000  0.50000000  0.50000000  1.0
  Rh  Rh3  1  0.50000000  0.00000000  0.50000000  1.0
  Rh  Rh4  1  0.50000000  0.50000000  -0.00000000  1.0
  Rh  Rh5  1  0.00000000  0.50000000  0.50000000  1.0

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