SmGeRu2C

高熵材料 HEA

MP-ID: mp-3250468 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

SmGeRu2C

MP-ID

mp-3250468

Elements

Sites

Density

9.1188

g/cm³

Volume

159.21

Å³

Cell a

5.8830

Cell b

5.8830

Cell c

7.2759

α Angle

90.00

β Angle

90.00

γ Angle

140.78

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
15.99	5.5418	3.1	(1,-1,0)
23.92	3.7195	2.0	(1,0,0)
24.47	3.6380	3.3	(0,0,2)
26.92	3.3119	3.4	(1,0,1)
29.37	3.0412	15.2	(1,-1,2)
33.21	2.6978	64.0	(2,-1,0)
34.49	2.6008	100.0	(1,0,2)
34.64	2.5895	45.6	(2,-2,1)
35.49	2.5295	59.2	(2,-1,1)
40.60	2.2219	28.5	(1,-1,3)
40.94	2.2043	21.2	(2,-2,2)
41.68	2.1670	6.0	(2,-1,2)
44.60	2.0316	28.3	(1,0,3)
45.97	1.9743	36.5	(1,1,0)
49.33	1.8473	2.1	(3,-3,0)
50.15	1.8190	9.7	(0,0,4)
50.61	1.8036	17.3	(2,-1,3)
51.01	1.7905	3.3	(3,-3,1)
52.75	1.7352	1.0	(1,1,2)
53.70	1.7070	6.6	(3,-2,2)
55.49	1.6559	5.4	(2,0,2)
55.82	1.6471	13.5	(3,-3,2)
56.30	1.6341	7.1	(1,0,4)
58.82	1.5700	19.6	(3,-1,1)

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Energy Properties

Formation Energy/atom

-0.56164

eV/atom

Energy/atom

-21.44188

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.4419

eV/atom

Volume/atom

15.92

Å³

c/a Ratio

1.2368

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ru · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.200

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

3.0836

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.191%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4622

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.328

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyka

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250468

Reference Citation

The crystal structure and related material properties of SmGeRu2C were obtained from the Materials Project database (MP-ID: mp-3250468, 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_SmGeRu2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88298250
_cell_length_b   5.88298242
_cell_length_c   7.27590301
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   140.78334975
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmGeRu2C
_chemical_formula_sum   'Sm2 Ge2 Ru4 C2'
_cell_volume   159.21131164
_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  0.54816223  0.45183777  0.25000000  1.0
  Sm  Sm1  1  0.45183777  0.54816223  0.75000000  1.0
  Ge  Ge2  1  0.26871292  0.73128708  0.25000000  1.0
  Ge  Ge3  1  0.73128708  0.26871292  0.75000000  1.0
  Ru  Ru4  1  0.83745464  0.16254536  0.05776806  1.0
  Ru  Ru5  1  0.16254536  0.83745464  0.94223194  1.0
  Ru  Ru6  1  0.16254536  0.83745464  0.55776806  1.0
  Ru  Ru7  1  0.83745464  0.16254536  0.44223194  1.0
  C  C8  1  0.00000000  0.00000000  0.00000000  1.0
  C  C9  1  0.00000000  0.00000000  0.50000000  1.0

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