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CeTh3(SnH4)2

High-Entropy Materials HEA

MP-ID: mp-3251598 · Space group: Fmm2 (#42)

Basic Information

Formula
CeTh3(SnH4)2
MP-ID
mp-3251598
Elements
4
Sites
14
Density
9.0404
g/cm³
Volume
198.69
ų
Cell a
6.4102
Å
Cell b
6.4102
Å
Cell c
6.3853
Å
α Angle
105.68
°
β Angle
105.68
°
γ Angle
117.48
°
Space Group
Fmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic F
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.18 5.4797 2.2 (1,-1,0)
16.26 5.4505 1.0 (0,0,1)
17.59 5.0419 1.3 (0,1,0)
17.59 5.0419 3.8 (1,0,-1)
23.01 3.8644 3.5 (1,-1,1)
26.80 3.3262 23.8 (1,1,-1)
29.06 3.0723 21.6 (1,-2,0)
29.06 3.0723 64.9 (2,-1,-1)
29.16 3.0620 100.0 (1,0,1)
31.46 2.8434 15.0 (0,2,-1)
31.46 2.8434 15.0 (2,0,-1)
31.51 2.8393 17.0 (1,1,0)
32.68 2.7399 9.4 (2,-2,0)
32.86 2.7253 4.9 (0,0,2)
35.61 2.5210 12.8 (0,2,0)
35.61 2.5210 38.4 (2,0,-2)
36.71 2.4480 15.9 (2,-2,-1)
36.71 2.4480 15.9 (2,-2,1)
36.83 2.4401 15.4 (1,-1,-2)
36.83 2.4401 15.4 (1,-1,2)
44.30 2.0448 1.5 (2,-3,0)
46.04 1.9716 2.1 (3,-1,-2)
46.14 1.9675 1.4 (2,0,-3)
47.03 1.9322 1.4 (2,-2,-2)
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Energy Properties

Formation Energy/atom
-0.63824
eV/atom
Energy/atom
-24.09536
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.0954
eV/atom
Volume/atom
14.19
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.1374
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.005720
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
H · 0.571
Element Family
Alkali-AlkEarth
Solute Fraction
0.429
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1164
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.2815
J/mol·K
Ω Parameter
4.5238
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
83.227%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4154
smaller = more stable mixing
VEC
1.786
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.251
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8053
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3251598
Reference Citation

The crystal structure and related material properties of CeTh3(SnH4)2 were obtained from the Materials Project database (MP-ID: mp-3251598, 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_CeTh3(SnH4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41021198
_cell_length_b   6.41021342
_cell_length_c   6.38527558
_cell_angle_alpha   105.68232398
_cell_angle_beta   105.68234149
_cell_angle_gamma   117.48366881
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeTh3(SnH4)2
_chemical_formula_sum   'Ce1 Th3 Sn2 H8'
_cell_volume   198.68936540
_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
  Ce  Ce0  1  0.84073182  0.65926818  0.50000000  1.0
  Th  Th1  1  0.66013619  0.16149835  0.82163554  1.0
  Th  Th2  1  0.15812579  0.34187421  0.50000000  1.0
  Th  Th3  1  0.33850165  0.83986381  0.17836446  1.0
  Sn  Sn4  1  0.74990217  0.75009783  0.00000000  1.0
  Sn  Sn5  1  0.24990217  0.25009783  0.00000000  1.0
  H  H6  1  0.22688235  0.97276745  0.50000000  1.0
  H  H7  1  0.46648880  0.72666605  0.50000000  1.0
  H  H8  1  0.71880113  0.21442085  0.23843263  1.0
  H  H9  1  0.98036950  0.47598922  0.76156737  1.0
  H  H10  1  0.28557915  0.78119887  0.76156737  1.0
  H  H11  1  0.52723255  0.27311765  0.50000000  1.0
  H  H12  1  0.02401078  0.51963050  0.23843263  1.0
  H  H13  1  0.77333395  0.03351120  0.50000000  1.0
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