Yb(AlS2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3248774 · Space group: Cccm (#66)

Materials Project API

Basic Information

Formula

Yb(AlS2)2

MP-ID

mp-3248774

Elements

Sites

Density

3.9562

g/cm³

Volume

298.23

Å³

Cell a

5.8247

Cell b

5.8247

Cell c

10.0317

α Angle

90.00

β Angle

90.00

γ Angle

118.81

Space Group

Cccm

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
17.37	5.1040	100.0	(1,0,-1,0)
17.68	5.0158	9.6	(0,0,0,2)
17.69	5.0137	9.6	(1,-1,0,0)
24.89	3.5775	79.3	(1,0,-1,2)
25.11	3.5460	31.9	(1,-1,0,2)
30.14	2.9648	3.7	(1,1,-2,0)
30.71	2.9117	28.5	(2,-1,-1,0)
32.00	2.7971	14.8	(1,0,-1,3)
32.01	2.7963	14.8	(2,-1,-1,1)
35.16	2.5523	12.2	(1,1,-2,2)
35.17	2.5520	6.6	(0,2,-2,0)
35.17	2.5520	6.6	(2,0,-2,0)
35.65	2.5182	27.4	(2,-1,-1,2)
35.80	2.5079	19.1	(0,0,0,4)
35.82	2.5068	18.3	(2,-2,0,0)
39.62	2.2745	70.7	(2,0,-2,2)
40.06	2.2509	24.5	(1,0,-1,4)
40.21	2.2430	12.9	(1,-1,0,4)
40.22	2.2424	13.6	(2,-2,0,2)
46.85	1.9392	2.8	(1,2,-3,0)
46.85	1.9392	2.8	(2,1,-3,0)
47.48	1.9148	9.1	(1,1,-2,4)
47.50	1.9143	8.7	(3,-1,-2,0)
47.87	1.9002	16.8	(2,-1,-1,4)

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Energy Properties

Formation Energy/atom

-1.29387

eV/atom

Energy/atom

-13.02668

eV/atom

Energy above Hull

0.2752

eV/atom

Uncorrected Energy

-13.0267

eV/atom

Volume/atom

21.30

Å³

c/a Ratio

1.7223

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1312

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000440

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.1828

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.608%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5857

smaller = more stable mixing

VEC

6.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.047

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.352

Family

S-rich Multi-Component

Matrix Element

S · 0.571

Related Tasks

Related computation task IDs (1)

aaahcvww

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248774

Reference Citation

The crystal structure and related material properties of Yb(AlS2)2 were obtained from the Materials Project database (MP-ID: mp-3248774, 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_Yb(AlS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82468821
_cell_length_b   5.82468863
_cell_length_c   10.03166609
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   118.80523346
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb(AlS2)2
_chemical_formula_sum   'Yb2 Al4 S8'
_cell_volume   298.23099466
_cell_formula_units_Z   2
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  0.50000000  0.50000000  0.75000000  1.0
  Yb  Yb1  1  0.50000000  0.50000000  0.25000000  1.0
  Al  Al2  1  0.76519220  0.23763044  0.50000000  1.0
  Al  Al3  1  0.23480780  0.76236956  0.50000000  1.0
  Al  Al4  1  0.76236956  0.23480780  0.00000000  1.0
  Al  Al5  1  0.23763044  0.76519220  0.00000000  1.0
  S  S6  1  0.35244505  0.18936794  0.50000000  1.0
  S  S7  1  0.64755495  0.81063206  0.50000000  1.0
  S  S8  1  0.81063206  0.64755495  0.00000000  1.0
  S  S9  1  0.18936794  0.35244505  0.00000000  1.0
  S  S10  1  0.50000000  0.00000000  0.83022663  1.0
  S  S11  1  0.00000000  0.50000000  0.66977337  1.0
  S  S12  1  0.50000000  0.00000000  0.16977337  1.0
  S  S13  1  0.00000000  0.50000000  0.33022663  1.0

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