Cs2TmH4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025334 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Cs2TmH4

MP-ID

mp-1025334

Elements

Sites

Density

4.6487

g/cm³

Volume

156.73

Å³

Cell a

8.6475

Cell b

8.6475

Cell c

8.6475

α Angle

150.47

β Angle

150.47

γ Angle

42.26

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
10.97	8.0662	6.4	(1,1,-1)
26.14	3.4091	100.0	(2,1,-1)
28.64	3.1170	41.7	(0,0,1)
30.75	2.9074	2.0	(1,1,0)
33.32	2.6887	12.3	(3,3,-3)
34.45	2.6036	5.2	(3,2,-2)
40.95	2.2040	16.1	(1,-1,1)
44.50	2.0359	21.3	(3,3,-2)
44.95	2.0166	1.4	(4,4,-4)
49.23	1.8509	35.3	(2,1,0)
53.78	1.7045	12.4	(4,2,-2)
54.17	1.6931	3.1	(4,4,-3)
54.55	1.6822	2.9	(3,2,-1)
55.33	1.6605	9.3	(5,4,-4)
59.30	1.5585	5.4	(0,0,2)
62.42	1.4878	2.1	(5,3,-3)
65.90	1.4174	7.4	(3,0,0)
67.15	1.3939	7.3	(1,-1,2)
67.28	1.3916	2.7	(6,5,-5)
69.74	1.3484	5.7	(3,3,-1)
71.08	1.3262	8.9	(5,4,-3)
77.06	1.2375	8.6	(4,2,-1)
77.29	1.2344	2.6	(6,6,-5)
77.39	1.2331	1.1	(4,4,-2)

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Energy Properties

Formation Energy/atom

-0.29717

eV/atom

Energy/atom

-14.46265

eV/atom

Energy above Hull

0.1872

eV/atom

Uncorrected Energy

-3.0277

eV/atom

Volume/atom

22.39

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0135

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000090

μB/Å³

Elastic Properties

K_VRH

14.059

GPa

G_VRH

10.200

GPa

Young's Modulus E

24.641

GPa

Poisson Ratio ν

0.208

Pugh Ratio K/G

1.378

Vickers Hardness Est.

2.346

GPa

Ductility

Ductile

Anisotropy

2.049

Lame λ

7.259

GPa

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

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

92.967%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6379

smaller = more stable mixing

VEC

2.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.357

Family

H-rich Multi-Component

Matrix Element

H · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.0490

Homogeneous Poisson ν

0.2080

Homogeneity

0.2080

Related Tasks

Related computation task IDs (5)

aaadoddw aaadvuik aaadxffc aaaeqdkm aaafbeao

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025334

Reference Citation

The crystal structure and related material properties of Cs2TmH4 were obtained from the Materials Project database (MP-ID: mp-1025334, 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_Cs2TmH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.64750144
_cell_length_b   8.64750144
_cell_length_c   8.64750144
_cell_angle_alpha   150.46780659
_cell_angle_beta   150.46780659
_cell_angle_gamma   42.25514479
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2TmH4
_chemical_formula_sum   'Cs2 Tm1 H4'
_cell_volume   156.73320295
_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
  Cs  Cs0  1  0.34628800  0.34628800  0.00000000  1.0
  Cs  Cs1  1  0.65371200  0.65371200  0.00000000  1.0
  Tm  Tm2  1  0.00000000  0.00000000  0.00000000  1.0
  H  H3  1  0.13536000  0.13536000  0.00000000  1.0
  H  H4  1  0.86464000  0.86464000  0.00000000  1.0
  H  H5  1  0.50000000  0.00000000  0.50000000  1.0
  H  H6  1  0.00000000  0.50000000  0.50000000  1.0

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