Yb21Ga8Sn6Bi

高熵材料 HEA

MP-ID: mp-3293610 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Yb21Ga8Sn6Bi

MP-ID

mp-3293610

Elements

Sites

Density

8.5794

g/cm³

Volume

989.60

Å³

Cell a

11.1856

Cell b

11.1856

Cell c

11.1856

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 24)

2θ	d (Å)	I	hkl
11.19	7.9094	3.2	(1,1,0)
22.48	3.9547	4.0	(2,2,0)
24.53	3.6291	1.2	(2,0,-1)
27.63	3.2290	14.8	(3,1,0)
29.34	3.0443	100.0	(3,0,0)
32.01	2.7964	6.5	(2,-2,0)
32.01	2.7964	32.4	(4,2,2)
33.51	2.6739	65.7	(2,1,-2)
34.00	2.6365	97.5	(3,0,-1)
37.27	2.4123	31.7	(4,1,0)
37.72	2.3848	2.1	(4,2,0)
40.73	2.2151	1.7	(4,3,0)
42.78	2.1139	1.6	(4,1,-1)
43.97	2.0594	2.2	(1,-4,0)
43.97	2.0594	11.0	(4,2,-1)
45.89	1.9774	9.8	(4,4,0)
47.02	1.9326	1.8	(5,0,2)
47.02	1.9326	2.5	(5,2,0)
47.39	1.9183	2.0	(5,1,0)
48.85	1.8643	5.8	(3,-3,0)
48.85	1.8643	29.2	(5,3,0)
49.93	1.8266	10.9	(5,0,0)
49.93	1.8266	2.3	(5,5,5)
51.68	1.7686	7.8	(4,2,-2)

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Energy Properties

Formation Energy/atom

-0.58821

eV/atom

Energy/atom

-30.18929

eV/atom

Energy above Hull

0.0333

eV/atom

Uncorrected Energy

-30.1893

eV/atom

Volume/atom

27.49

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.0217

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018210

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Yb · 0.583

Element Family

Lanthanide

Solute Fraction

0.417

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0468

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7033

J/mol·K

Ω Parameter

111.1513

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.363%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3900

smaller = more stable mixing

VEC

9.639

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.063

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7551

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkfi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293610

Reference Citation

The crystal structure and related material properties of Yb21Ga8Sn6Bi were obtained from the Materials Project database (MP-ID: mp-3293610, 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_Yb21Ga8Sn6Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.18555443
_cell_length_b   11.18555501
_cell_length_c   11.18555393
_cell_angle_alpha   60.00000318
_cell_angle_beta   60.00000146
_cell_angle_gamma   60.00000433
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb21Ga8Sn6Bi
_chemical_formula_sum   'Yb21 Ga8 Sn6 Bi1'
_cell_volume   989.59520192
_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  0.86911964  0.86911964  0.39263907  1.0
  Yb  Yb1  1  0.60736093  0.13088036  0.13088036  1.0
  Yb  Yb2  1  0.86911964  0.39263907  0.86911964  1.0
  Yb  Yb3  1  0.13088036  0.13088036  0.13088036  1.0
  Yb  Yb4  1  0.39263907  0.86911964  0.86911964  1.0
  Yb  Yb5  1  0.86911964  0.86911964  0.86911964  1.0
  Yb  Yb6  1  0.17936976  0.82063024  0.50000000  1.0
  Yb  Yb7  1  0.82063024  0.50000000  0.50000000  1.0
  Yb  Yb8  1  0.13088036  0.13088036  0.60736093  1.0
  Yb  Yb9  1  0.82063024  0.17936976  0.50000000  1.0
  Yb  Yb10  1  0.17936976  0.50000000  0.50000000  1.0
  Yb  Yb11  1  0.13088036  0.60736093  0.13088036  1.0
  Yb  Yb12  1  0.50000000  0.50000000  0.17936976  1.0
  Yb  Yb13  1  0.50000000  0.17936976  0.82063024  1.0
  Yb  Yb14  1  0.50000000  0.82063024  0.17936976  1.0
  Yb  Yb15  1  0.50000000  0.50000000  0.82063024  1.0
  Yb  Yb16  1  0.50000000  0.17936976  0.50000000  1.0
  Yb  Yb17  1  0.17936976  0.50000000  0.82063024  1.0
  Yb  Yb18  1  0.00000000  0.00000000  0.00000000  1.0
  Yb  Yb19  1  0.50000000  0.82063024  0.50000000  1.0
  Yb  Yb20  1  0.82063024  0.50000000  0.17936976  1.0
  Ga  Ga21  1  0.69050478  0.92848865  0.69050478  1.0
  Ga  Ga22  1  0.69050478  0.69050478  0.92848865  1.0
  Ga  Ga23  1  0.69050478  0.69050478  0.69050478  1.0
  Ga  Ga24  1  0.30949522  0.07151135  0.30949522  1.0
  Ga  Ga25  1  0.92848865  0.69050478  0.69050478  1.0
  Ga  Ga26  1  0.30949522  0.30949522  0.07151135  1.0
  Ga  Ga27  1  0.07151135  0.30949522  0.30949522  1.0
  Ga  Ga28  1  0.30949522  0.30949522  0.30949522  1.0
  Sn  Sn29  1  0.78742233  0.21257767  0.78742233  1.0
  Sn  Sn30  1  0.78742233  0.21257767  0.21257767  1.0
  Sn  Sn31  1  0.21257767  0.78742233  0.21257767  1.0
  Sn  Sn32  1  0.21257767  0.78742233  0.78742233  1.0
  Sn  Sn33  1  0.78742233  0.78742233  0.21257767  1.0
  Sn  Sn34  1  0.21257767  0.21257767  0.78742233  1.0
  Bi  Bi35  1  0.50000000  0.50000000  0.50000000  1.0

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