Sm2CuRu

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-867895 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Sm2CuRu

MP-ID

mp-867895

Elements

Sites

Density

9.1358

g/cm³

Volume

84.58

Å³

Cell a

4.9271

Cell b

4.9271

Cell c

4.9271

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

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 10)

2θ	d (Å)	I	hkl
22.10	4.0230	1.3	(1,1,1)
25.57	3.4840	8.9	(1,1,0)
36.47	2.4636	100.0	(2,1,1)
45.07	2.0115	2.7	(2,2,2)
52.53	1.7420	17.4	(2,2,0)
59.31	1.5581	3.8	(3,2,1)
65.64	1.4223	35.0	(3,3,2)
77.49	1.2318	10.8	(4,2,2)
83.18	1.1613	2.0	(4,3,3)
88.81	1.1017	15.7	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.24163

eV/atom

Energy/atom

-24.17592

eV/atom

Energy above Hull

0.0137

eV/atom

Uncorrected Energy

-24.1759

eV/atom

Volume/atom

21.14

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

84.831

GPa

G_VRH

32.134

GPa

Young's Modulus E

85.594

GPa

Poisson Ratio ν

0.332

Pugh Ratio K/G

2.640

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.000

Lame λ

63.408

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sm · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

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

4.1091

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.141%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4526

smaller = more stable mixing

VEC

7.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnyuw aaadwjeo aaaeimcw aaaeteuu aaafsnpa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867895

Reference Citation

The crystal structure and related material properties of Sm2CuRu were obtained from the Materials Project database (MP-ID: mp-867895, 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_Sm2CuRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92712994
_cell_length_b   4.92712994
_cell_length_c   4.92712994
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2CuRu
_chemical_formula_sum   'Sm2 Cu1 Ru1'
_cell_volume   84.57987689
_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  -0.00000000  0.00000000  0.00000000  1.0
  Sm  Sm1  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu2  1  0.24999900  0.24999900  0.24999900  1.0
  Ru  Ru3  1  0.74999900  0.74999900  0.74999900  1.0

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