Yb5Sm3(OsC2)4

高熵材料 HEA

MP-ID: mp-3294146 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Yb5Sm3(OsC2)4

MP-ID

mp-3294146

Elements

Sites

Density

10.7272

g/cm³

Volume

336.42

Å³

Cell a

5.1435

Cell b

6.3818

Cell c

10.2489

α Angle

89.94

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

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
8.63	10.2489	1.1	(0,0,1)
17.30	5.1245	13.1	(0,0,2)
19.31	4.5971	4.4	(1,0,1)
22.24	3.9978	5.2	(0,1,2)
22.26	3.9936	4.8	(0,1,-2)
27.96	3.1909	11.4	(0,2,0)
28.27	3.1565	3.2	(1,1,2)
28.29	3.1544	3.2	(1,1,-2)
29.65	3.0132	7.3	(0,1,3)
29.67	3.0106	8.2	(0,1,-3)
31.44	2.8458	100.0	(1,0,3)
33.04	2.7115	29.1	(1,2,0)
33.05	2.7100	18.4	(0,2,2)
33.09	2.7074	17.7	(0,2,-2)
34.20	2.6219	73.7	(1,2,1)
34.21	2.6207	68.0	(1,2,-1)
34.50	2.5999	38.3	(1,1,3)
34.52	2.5982	42.5	(1,1,-3)
34.89	2.5718	89.9	(2,0,0)
37.82	2.3786	13.0	(0,1,4)
37.85	2.3769	10.4	(0,1,-4)
38.59	2.3332	5.5	(0,2,3)
38.63	2.3307	8.2	(0,2,-3)
39.19	2.2985	3.5	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.44480

eV/atom

Energy/atom

-28.61302

eV/atom

Energy above Hull

0.0102

eV/atom

Uncorrected Energy

-28.6130

eV/atom

Volume/atom

16.82

Å³

c/a Ratio

1.9926

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0031

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3195

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9707

J/mol·K

Ω Parameter

3.9243

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.341%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6533

smaller = more stable mixing

VEC

7.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.454

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9519

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkzy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294146

Reference Citation

The crystal structure and related material properties of Yb5Sm3(OsC2)4 were obtained from the Materials Project database (MP-ID: mp-3294146, 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_Yb5Sm3(OsC2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14352087
_cell_length_b   6.38177459
_cell_length_c   10.24891016
_cell_angle_alpha   89.93845854
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb5Sm3(OsC2)4
_chemical_formula_sum   'Yb5 Sm3 Os4 C8'
_cell_volume   336.41813760
_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
  Yb  Yb0  1  0.25000000  0.19871210  0.94562071  1.0
  Yb  Yb1  1  0.25000000  0.52978131  0.22226898  1.0
  Yb  Yb2  1  0.75000000  0.46568950  0.77867880  1.0
  Yb  Yb3  1  0.75000000  0.97129925  0.73022147  1.0
  Yb  Yb4  1  0.25000000  0.03072718  0.26979799  1.0
  Sm  Sm5  1  0.25000000  0.69788855  0.55520196  1.0
  Sm  Sm6  1  0.75000000  0.30130509  0.44499390  1.0
  Sm  Sm7  1  0.75000000  0.80489413  0.05309666  1.0
  Os  Os8  1  0.25000000  0.72886468  0.85824085  1.0
  Os  Os9  1  0.75000000  0.27261327  0.14078216  1.0
  Os  Os10  1  0.75000000  0.77277368  0.35538689  1.0
  Os  Os11  1  0.25000000  0.22846250  0.64676543  1.0
  C  C12  1  0.25000000  0.47019365  0.75653502  1.0
  C  C13  1  0.75000000  0.53263852  0.24251157  1.0
  C  C14  1  0.75000000  0.03289329  0.25461735  1.0
  C  C15  1  0.25000000  0.96690365  0.74358037  1.0
  C  C16  1  0.25000000  0.79833112  0.03537706  1.0
  C  C17  1  0.75000000  0.19736308  0.96609952  1.0
  C  C18  1  0.75000000  0.69945747  0.53292167  1.0
  C  C19  1  0.25000000  0.29920797  0.46730164  1.0

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