YbScGaS4

高熵材料 HEA

MP-ID: mp-3295494 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

YbScGaS4

MP-ID

mp-3295494

Elements

Sites

Density

4.3208

g/cm³

Volume

639.47

Å³

Cell a

13.5026

Cell b

7.6883

Cell c

6.1599

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

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
13.11	6.7513	11.5	(2,0,0)
17.48	5.0730	5.6	(2,1,0)
18.46	4.8073	4.8	(0,1,1)
19.51	4.5505	4.5	(2,0,1)
19.60	4.5288	85.9	(1,1,1)
22.71	3.9160	2.5	(2,1,1)
23.14	3.8441	29.1	(0,2,0)
24.49	3.6341	9.7	(3,0,1)
26.40	3.3756	4.9	(4,0,0)
26.69	3.3406	13.0	(2,2,0)
27.14	3.2856	100.0	(3,1,1)
28.15	3.1701	21.0	(1,2,1)
28.89	3.0908	11.0	(4,1,0)
28.99	3.0800	4.8	(0,0,2)
29.75	3.0028	1.8	(1,0,2)
30.19	2.9603	4.1	(4,0,1)
30.44	2.9365	9.7	(2,2,1)
31.94	2.8022	9.7	(2,0,2)
32.00	2.7971	4.8	(1,1,2)
35.31	2.5418	2.6	(3,0,2)
35.39	2.5365	5.6	(4,2,0)
37.41	2.4036	10.0	(0,2,2)
38.02	2.3664	2.3	(1,2,2)
38.23	2.3545	12.1	(5,1,1)

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Energy Properties

Formation Energy/atom

-1.66927

eV/atom

Energy/atom

-14.74167

eV/atom

Energy above Hull

0.1574

eV/atom

Uncorrected Energy

-14.7417

eV/atom

Volume/atom

22.84

Å³

c/a Ratio

0.4562

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.7095

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

0.1256

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.976%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6037

smaller = more stable mixing

VEC

6.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-51.998

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmzu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295494

Reference Citation

The crystal structure and related material properties of YbScGaS4 were obtained from the Materials Project database (MP-ID: mp-3295494, 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_YbScGaS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.50255498
_cell_length_b   7.68824875
_cell_length_c   6.15994434
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbScGaS4
_chemical_formula_sum   'Yb4 Sc4 Ga4 S16'
_cell_volume   639.46999068
_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
  Yb  Yb0  1  0.73646536  0.75000100  0.00481746  1.0
  Yb  Yb1  1  0.23646536  0.75000100  0.49518254  1.0
  Yb  Yb2  1  0.76353464  0.25000000  0.50481746  1.0
  Yb  Yb3  1  0.26353464  0.25000000  0.99518154  1.0
  Sc  Sc4  1  0.00000000  0.00000000  0.00000000  1.0
  Sc  Sc5  1  0.00000000  0.49999900  0.00000000  1.0
  Sc  Sc6  1  0.50000000  0.00000000  0.50000000  1.0
  Sc  Sc7  1  0.50000000  0.49999900  0.50000000  1.0
  Ga  Ga8  1  0.58215930  0.25000000  0.09555092  1.0
  Ga  Ga9  1  0.08215930  0.25000000  0.40444908  1.0
  Ga  Ga10  1  0.91784070  0.75000100  0.59555192  1.0
  Ga  Ga11  1  0.41784070  0.75000100  0.90444908  1.0
  S  S12  1  0.91699729  0.75000100  0.22995173  1.0
  S  S13  1  0.15445151  0.01463766  0.24623149  1.0
  S  S14  1  0.15445151  0.48536234  0.24623149  1.0
  S  S15  1  0.92922239  0.25000000  0.23543269  1.0
  S  S16  1  0.42922239  0.25000000  0.26456731  1.0
  S  S17  1  0.65445151  0.01463766  0.25376851  1.0
  S  S18  1  0.65445151  0.48536234  0.25376851  1.0
  S  S19  1  0.41699629  0.75000100  0.27004727  1.0
  S  S20  1  0.58300271  0.25000000  0.72995173  1.0
  S  S21  1  0.34554849  0.51463866  0.74623149  1.0
  S  S22  1  0.34554849  0.98536134  0.74623149  1.0
  S  S23  1  0.57077761  0.75000100  0.73543169  1.0
  S  S24  1  0.07077761  0.75000100  0.76456731  1.0
  S  S25  1  0.84554849  0.51463866  0.75376751  1.0
  S  S26  1  0.84554849  0.98536134  0.75376751  1.0
  S  S27  1  0.08300371  0.25000000  0.77004727  1.0

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