CeTh3(SnH4)2

High-Entropy Materials HEA

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

Materials Project API

Basic Information

Formula

CeTh3(SnH4)2

MP-ID

mp-3251598

Elements

Sites

Density

9.0404

g/cm³

Volume

198.69

Å³

Cell a

6.4102

Cell b

6.4102

Cell c

6.3853

α Angle

105.68

β Angle

105.68

γ Angle

117.48

Space Group

Fmm2

Point Group

mm2

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
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

Å³

c/a Ratio

0.9961

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.1374

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005720

μB/Å³

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

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdabm

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

3D Crystal Structure Rendering

Loading 3D structure…

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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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