SmBRu2C

高熵材料 HEA

MP-ID: mp-3250525 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

SmBRu2C

MP-ID

mp-3250525

Elements

Sites

Density

8.8270

g/cm³

Volume

141.21

Å³

Cell a

6.6619

Cell b

5.8661

Cell c

5.5123

α Angle

71.60

β Angle

56.67

γ Angle

51.73

Space Group

F222

Point Group

222

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
26.88	3.3172	17.3	(2,1,1)
32.26	2.7752	100.0	(2,1,0)
33.44	2.6795	8.5	(1,0,-1)
33.44	2.6795	8.5	(1,2,1)
34.45	2.6036	98.7	(1,-1,0)
40.15	2.2460	34.3	(2,0,2)
43.29	2.0899	51.0	(3,1,1)
49.52	1.8408	15.1	(3,2,0)
51.08	1.7880	1.6	(3,1,0)
52.21	1.7520	12.8	(2,0,-1)
52.21	1.7520	12.8	(1,3,1)
53.21	1.7213	6.7	(3,0,1)
57.71	1.5975	12.8	(0,2,2)
57.90	1.5927	11.3	(4,2,1)
60.06	1.5405	8.7	(4,3,1)
60.33	1.5341	18.6	(3,0,0)
60.51	1.5300	3.9	(4,1,2)
60.51	1.5300	11.8	(4,2,3)
63.80	1.4589	4.4	(3,2,-1)
63.80	1.4589	4.4	(3,4,1)
64.77	1.4393	3.2	(2,-1,-1)
65.12	1.4325	2.2	(4,1,3)
65.40	1.4271	3.3	(3,1,-1)
65.40	1.4271	3.3	(2,4,1)

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Energy Properties

Formation Energy/atom

-0.45652

eV/atom

Energy/atom

-20.03164

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.0316

eV/atom

Volume/atom

14.12

Å³

c/a Ratio

0.8274

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

0.400

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

1.6657

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.785%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4621

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.930

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcymf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250525

Reference Citation

The crystal structure and related material properties of SmBRu2C were obtained from the Materials Project database (MP-ID: mp-3250525, 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_SmBRu2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66191083
_cell_length_b   5.86608768
_cell_length_c   5.51233490
_cell_angle_alpha   71.59793332
_cell_angle_beta   56.66945503
_cell_angle_gamma   51.73261617
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmBRu2C
_chemical_formula_sum   'Sm2 B2 Ru4 C2'
_cell_volume   141.21210905
_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  0.00000000  0.00000000  0.00000000  1.0
  Sm  Sm1  1  0.25000000  0.25000000  0.25000000  1.0
  B  B2  1  0.93327393  0.56672607  0.93327393  1.0
  B  B3  1  0.56672607  0.93327393  0.56672607  1.0
  Ru  Ru4  1  0.60807760  0.60807760  0.89192240  1.0
  Ru  Ru5  1  0.63227449  0.63227449  0.36772551  1.0
  Ru  Ru6  1  0.36772551  0.36772551  0.63227449  1.0
  Ru  Ru7  1  0.89192240  0.89192240  0.60807760  1.0
  C  C8  1  0.68315690  0.31684310  0.68315690  1.0
  C  C9  1  0.31684310  0.68315690  0.31684310  1.0

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