SmGeRu

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1019109 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

SmGeRu

MP-ID

mp-1019109

Elements

Sites

Density

8.6893

g/cm³

Volume

123.86

Å³

Cell a

4.3018

Cell b

4.3018

Cell c

6.6932

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

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
13.23	6.6932	29.5	(0,0,1)
24.60	3.6188	22.2	(1,0,1)
26.64	3.3466	4.3	(0,0,2)
29.36	3.0418	22.9	(1,1,0)
32.33	2.7693	43.0	(1,1,1)
33.94	2.6414	46.4	(1,0,2)
40.06	2.2510	100.0	(1,1,2)
40.43	2.2311	10.0	(0,0,3)
42.01	2.1509	63.3	(2,0,0)
44.23	2.0478	5.4	(2,0,1)
49.28	1.8490	7.0	(2,1,1)
50.44	1.8094	3.1	(2,0,2)
54.87	1.6733	2.4	(0,0,4)
55.06	1.6679	23.2	(2,1,2)
59.25	1.5595	21.0	(1,0,4)
59.72	1.5485	12.6	(2,0,3)
60.91	1.5209	20.8	(2,2,0)
62.64	1.4831	1.8	(2,2,1)
63.45	1.4661	1.7	(1,1,4)
66.71	1.4021	1.4	(3,0,1)
67.67	1.3846	1.3	(2,2,2)
69.04	1.3604	4.1	(3,1,0)
70.66	1.3331	8.7	(3,1,1)
71.42	1.3207	4.2	(2,0,4)

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Energy Properties

Formation Energy/atom

-0.68559

eV/atom

Energy/atom

-6.89093

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.7612

eV/atom

Volume/atom

20.64

Å³

c/a Ratio

1.5559

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

89.845

GPa

G_VRH

45.174

GPa

Young's Modulus E

116.069

GPa

Poisson Ratio ν

0.285

Pugh Ratio K/G

1.989

Vickers Hardness Est.

5.313

GPa

Ductility

Brittle

Anisotropy

0.830

Lame λ

59.729

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sm · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

5.8132

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.851%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4475

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.704

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Sm-rich Multi-Component

Matrix Element

Sm · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.8300

Homogeneous Poisson ν

0.2850

Debye Temperature

339.5

Sound Velocity

2,541.9

m/s

Homogeneity

0.2850

Related Tasks

Related computation task IDs (5)

aaadmold aaadsnwc aaaegtpo aaaeusug aaafiliq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1019109

Reference Citation

The crystal structure and related material properties of SmGeRu were obtained from the Materials Project database (MP-ID: mp-1019109, 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_SmGeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.30178986
_cell_length_b   4.30178986
_cell_length_c   6.69319899
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmGeRu
_chemical_formula_sum   'Sm2 Ge2 Ru2'
_cell_volume   123.86029781
_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  0.75000000  0.75000000  0.30920278  1.0
  Sm  Sm1  1  0.25000000  0.25000000  0.69079722  1.0
  Ge  Ge2  1  0.75000000  0.75000000  0.80275668  1.0
  Ge  Ge3  1  0.25000000  0.25000000  0.19724332  1.0
  Ru  Ru4  1  0.75000000  0.25000000  0.00000000  1.0
  Ru  Ru5  1  0.25000000  0.75000000  0.00000000  1.0

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