Sc5(SnBi)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295581 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Sc5(SnBi)2

MP-ID

mp-3295581

Elements

Sites

Density

6.5355

g/cm³

Volume

894.52

Å³

Cell a

7.7689

Cell b

7.7714

Cell c

14.8161

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

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
11.95	7.4081	4.9	(0,0,2)
17.21	5.1515	1.7	(1,1,1)
22.89	3.8857	29.1	(0,2,0)
22.89	3.8845	29.3	(2,0,0)
24.03	3.7040	17.5	(0,0,4)
24.23	3.6730	100.0	(1,1,3)
25.89	3.4411	43.3	(0,2,2)
25.90	3.4402	44.4	(2,0,2)
26.34	3.3834	6.2	(1,2,1)
28.37	3.1458	23.7	(2,1,2)
31.48	2.8421	41.5	(1,2,3)
32.60	2.7472	55.7	(2,2,0)
33.42	2.6811	13.3	(0,2,4)
33.43	2.6807	12.4	(2,0,4)
34.39	2.6081	55.9	(1,1,5)
34.83	2.5758	32.9	(2,2,2)
35.42	2.5341	35.8	(2,1,4)
36.38	2.4694	13.4	(0,0,6)
37.08	2.4243	40.7	(1,3,1)
37.09	2.4237	40.7	(3,1,1)
39.99	2.2548	16.6	(1,2,5)
40.90	2.2065	7.9	(2,2,4)
41.02	2.2001	10.7	(1,3,3)
41.03	2.1997	10.2	(3,1,3)

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Energy Properties

Formation Energy/atom

-0.77236

eV/atom

Energy/atom

-25.60451

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.6045

eV/atom

Volume/atom

24.85

Å³

c/a Ratio

1.9071

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

4.2333

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004730

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.556

Element Family

3d-TM

Solute Fraction

0.444

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9950

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2727

J/mol·K

Ω Parameter

0.4085

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.771%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3137

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.135

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9057

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfndd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295581

Reference Citation

The crystal structure and related material properties of Sc5(SnBi)2 were obtained from the Materials Project database (MP-ID: mp-3295581, 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_Sc5(SnBi)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.76891939
_cell_length_b   7.77135732
_cell_length_c   14.81609406
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5(SnBi)2
_chemical_formula_sum   'Sc20 Sn8 Bi8'
_cell_volume   894.52239856
_cell_formula_units_Z   4
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
  Sc  Sc0  1  0.40576386  0.83723453  0.88069645  1.0
  Sc  Sc1  1  0.90576386  0.66276547  0.61930355  1.0
  Sc  Sc2  1  0.59423614  0.16276547  0.38069645  1.0
  Sc  Sc3  1  0.09423614  0.33723453  0.11930355  1.0
  Sc  Sc4  1  0.59423614  0.16276547  0.11930355  1.0
  Sc  Sc5  1  0.09423614  0.33723453  0.38069645  1.0
  Sc  Sc6  1  0.40576386  0.83723453  0.61930355  1.0
  Sc  Sc7  1  0.90576386  0.66276547  0.88069645  1.0
  Sc  Sc8  1  0.58326372  0.33549627  0.88312132  1.0
  Sc  Sc9  1  0.08326372  0.16450373  0.61687868  1.0
  Sc  Sc10  1  0.41673628  0.66450373  0.38312132  1.0
  Sc  Sc11  1  0.91673628  0.83549627  0.11687868  1.0
  Sc  Sc12  1  0.41673628  0.66450373  0.11687868  1.0
  Sc  Sc13  1  0.91673628  0.83549627  0.38312132  1.0
  Sc  Sc14  1  0.58326372  0.33549627  0.61687868  1.0
  Sc  Sc15  1  0.08326372  0.16450373  0.88312132  1.0
  Sc  Sc16  1  0.24360421  0.50001474  0.75000000  1.0
  Sc  Sc17  1  0.74360421  0.99998526  0.75000000  1.0
  Sc  Sc18  1  0.75639579  0.49998526  0.25000000  1.0
  Sc  Sc19  1  0.25639579  0.00001474  0.25000000  1.0
  Sn  Sn20  1  0.60476719  0.63631465  0.75000000  1.0
  Sn  Sn21  1  0.10476719  0.86368535  0.75000000  1.0
  Sn  Sn22  1  0.39523281  0.36368535  0.25000000  1.0
  Sn  Sn23  1  0.89523281  0.13631465  0.25000000  1.0
  Sn  Sn24  1  0.38366207  0.13990310  0.75000000  1.0
  Sn  Sn25  1  0.88366207  0.36009690  0.75000000  1.0
  Sn  Sn26  1  0.61633793  0.86009690  0.25000000  1.0
  Sn  Sn27  1  0.11633793  0.63990310  0.25000000  1.0
  Bi  Bi28  1  0.25390902  0.00353627  0.04608517  1.0
  Bi  Bi29  1  0.75390902  0.49646373  0.45391483  1.0
  Bi  Bi30  1  0.74609098  0.99646373  0.54608517  1.0
  Bi  Bi31  1  0.24609098  0.50353627  0.95391483  1.0
  Bi  Bi32  1  0.74609098  0.99646373  0.95391483  1.0
  Bi  Bi33  1  0.24609098  0.50353627  0.54608517  1.0
  Bi  Bi34  1  0.25390902  0.00353627  0.45391483  1.0
  Bi  Bi35  1  0.75390902  0.49646373  0.04608517  1.0

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