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LaYbS3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-8215 · Space group: Cmcm (#63)

Basic Information

Formula
LaYbS3
MP-ID
mp-8215
Elements
3
Sites
10
Density
5.7228
g/cm³
Volume
236.85
ų
Cell a
6.6200
Å
Cell b
6.6200
Å
Cell c
9.5476
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
145.52
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
14.01 6.3226 2.8 (1,-1,0)
18.59 4.7738 2.5 (0,0,2)
23.35 3.8098 100.0 (1,-1,2)
23.74 3.7474 28.4 (1,0,0)
25.54 3.4883 20.2 (1,0,1)
28.23 3.1613 20.2 (2,-2,0)
30.32 2.9477 17.0 (1,0,2)
31.14 2.8719 35.4 (2,-1,0)
31.47 2.8427 5.6 (1,-1,3)
32.56 2.7502 36.4 (2,-1,1)
36.51 2.4609 32.8 (2,-1,2)
37.06 2.4258 21.4 (1,0,3)
37.69 2.3869 21.6 (0,0,4)
42.39 2.1321 10.4 (2,-1,3)
42.53 2.1257 5.6 (3,-2,0)
43.62 2.0749 9.9 (3,-2,1)
45.03 2.0132 16.8 (1,0,4)
46.28 1.9618 16.7 (1,1,0)
46.78 1.9419 21.0 (3,-2,2)
47.14 1.9280 25.6 (3,-3,2)
47.75 1.9049 15.9 (2,-2,4)
49.67 1.8357 11.2 (2,-1,4)
51.71 1.7677 1.3 (3,-2,3)
52.46 1.7442 23.1 (2,0,2)
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Energy Properties

Formation Energy/atom
-2.47064
eV/atom
Energy/atom
-20.54589
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.5459
eV/atom
Volume/atom
23.69
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
54.948
GPa
GVRH
19.623
GPa
Young's Modulus E
52.607
GPa
Poisson Ratio ν
0.340
Pugh Ratio K/G
2.800
Vickers Hardness Est.
0.420
GPa
Ductility
Brittle
Anisotropy
1.020
Lame λ
41.866
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.0995
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
29.946%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7250
smaller = more stable mixing
VEC
7.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-54.872
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.534
Family
S-rich Multi-Component
Matrix Element
S · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.0200
Homogeneous Poisson ν
0.3400
Debye Temperature
259.0
K
Sound Velocity
2,079.3
m/s
Homogeneity
0.3400

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-8215
Reference Citation

The crystal structure and related material properties of LaYbS3 were obtained from the Materials Project database (MP-ID: mp-8215, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_LaYbS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61995565
_cell_length_b   6.61995565
_cell_length_c   9.54758564
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   145.52299412
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaYbS3
_chemical_formula_sum   'La2 Yb2 S6'
_cell_volume   236.85253844
_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
  La  La0  1  0.25394721  0.74605279  0.75000000  1.0
  La  La1  1  0.74605279  0.25394721  0.25000000  1.0
  Yb  Yb2  1  0.00000000  0.00000000  0.00000000  1.0
  Yb  Yb3  1  0.00000000  0.00000000  0.50000000  1.0
  S  S4  1  0.08347212  0.91652788  0.25000000  1.0
  S  S5  1  0.91652788  0.08347212  0.75000000  1.0
  S  S6  1  0.63996071  0.36003929  0.56149241  1.0
  S  S7  1  0.36003929  0.63996071  0.43850759  1.0
  S  S8  1  0.63996071  0.36003929  0.93850759  1.0
  S  S9  1  0.36003929  0.63996071  0.06149241  1.0
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