Yb10Bi6SCl

高熵材料 HEA

MP-ID: mp-3294097 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Yb10Bi6SCl

MP-ID

mp-3294097

Elements

Sites

Density

9.9485

g/cm³

Volume

509.39

Å³

Cell a

9.1333

Cell b

9.1333

Cell c

7.0511

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
11.19	7.9097	2.4	(1,-1,0,0)
11.19	7.9097	1.2	(1,0,-1,0)
23.21	3.8330	3.8	(2,-1,-1,1)
25.26	3.5256	22.2	(0,0,0,2)
27.70	3.2202	7.1	(1,0,-1,2)
29.89	2.9896	10.4	(3,-2,-1,0)
29.89	2.9896	10.4	(3,-1,-2,0)
32.07	2.7907	83.4	(2,-1,-1,2)
32.53	2.7524	100.0	(3,-1,-2,1)
34.00	2.6366	12.7	(3,-3,0,0)
34.00	2.6366	25.3	(3,0,-3,0)
34.07	2.6317	10.6	(2,0,-2,2)
39.52	2.2802	1.1	(3,-2,-1,2)
41.15	2.1938	3.1	(4,-3,-1,0)
41.15	2.1938	1.5	(4,-1,-3,0)
41.57	2.1723	7.6	(4,-2,-2,1)
43.19	2.0947	13.0	(4,-3,-1,1)
43.19	2.0947	6.5	(4,-1,-3,1)
43.29	2.0898	1.0	(2,-1,-1,3)
45.89	1.9774	1.4	(4,0,-4,0)
47.44	1.9165	14.9	(4,-2,-2,2)
49.32	1.8477	31.0	(3,-1,-2,3)
51.87	1.7628	12.7	(0,0,0,4)
52.04	1.7574	2.2	(3,-5,2,1)

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Energy Properties

Formation Energy/atom

-0.92399

eV/atom

Energy/atom

-41.50698

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.5070

eV/atom

Volume/atom

28.30

Å³

c/a Ratio

0.7720

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8863

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001740

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Yb · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0139

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4296

J/mol·K

Ω Parameter

2.1440

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.847%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6215

smaller = more stable mixing

VEC

10.056

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.232

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkyb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294097

Reference Citation

The crystal structure and related material properties of Yb10Bi6SCl were obtained from the Materials Project database (MP-ID: mp-3294097, 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_Yb10Bi6SCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.13331530
_cell_length_b   9.13331596
_cell_length_c   7.05113188
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000462
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb10Bi6SCl
_chemical_formula_sum   'Yb10 Bi6 S1 Cl1'
_cell_volume   509.38526933
_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  0.75854540  0.00000000  0.73743765  1.0
  Yb  Yb1  1  1.00000000  0.24145460  0.26256235  1.0
  Yb  Yb2  1  0.75854540  0.75854540  0.26256235  1.0
  Yb  Yb3  1  0.33333300  0.66666700  0.50000000  1.0
  Yb  Yb4  1  0.33333300  0.66666700  0.00000000  1.0
  Yb  Yb5  1  0.66666700  0.33333300  0.50000000  1.0
  Yb  Yb6  1  0.66666700  0.33333300  0.00000000  1.0
  Yb  Yb7  1  0.24145460  1.00000000  0.26256235  1.0
  Yb  Yb8  1  0.24145460  0.24145460  0.73743765  1.0
  Yb  Yb9  1  0.00000000  0.75854540  0.73743765  1.0
  Bi  Bi10  1  0.40067682  1.00000000  0.75039152  1.0
  Bi  Bi11  1  0.59932318  0.00000000  0.24960848  1.0
  Bi  Bi12  1  0.00000000  0.59932318  0.24960848  1.0
  Bi  Bi13  1  0.59932318  0.59932318  0.75039152  1.0
  Bi  Bi14  1  1.00000000  0.40067682  0.75039152  1.0
  Bi  Bi15  1  0.40067682  0.40067682  0.24960848  1.0
  S  S16  1  0.00000000  0.00000000  0.50000000  1.0
  Cl  Cl17  1  0.00000000  0.00000000  0.00000000  1.0

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