CeCuH4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3248358 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

CeCuH4

MP-ID

mp-3248358

Elements

Sites

Density

6.0570

g/cm³

Volume

113.88

Å³

Cell a

6.2828

Cell b

6.2828

Cell c

4.9586

α Angle

90.00

β Angle

90.00

γ Angle

144.42

Space Group

Cmcm

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
14.81	5.9824	1.3	(1,-1,0)
23.30	3.8177	25.8	(1,-1,1)
24.35	3.6553	5.4	(1,0,0)
29.87	2.9912	45.7	(2,-2,0)
30.38	2.9423	100.0	(1,0,1)
32.37	2.7658	19.0	(2,-1,0)
35.03	2.5613	9.2	(2,-2,1)
36.23	2.4793	33.3	(0,0,2)
37.22	2.4155	66.8	(2,-1,1)
44.14	2.0519	2.9	(1,0,2)
47.36	1.9194	16.5	(1,1,0)
47.64	1.9089	25.7	(2,-2,2)
48.44	1.8793	7.8	(3,-2,1)
48.44	1.8793	7.8	(2,-3,1)
49.25	1.8501	7.4	(3,-3,1)
49.36	1.8462	12.2	(2,-1,2)
53.43	1.7149	5.8	(2,0,1)
57.01	1.6154	7.2	(3,-1,0)
57.01	1.6154	7.2	(1,-3,0)
57.88	1.5932	2.3	(1,-1,3)
59.17	1.5615	4.7	(4,-3,0)
59.17	1.5615	4.7	(3,-4,0)
60.25	1.5360	1.8	(3,-1,1)
60.25	1.5360	1.8	(1,-3,1)

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Energy Properties

Formation Energy/atom

-0.40255

eV/atom

Energy/atom

-9.65387

eV/atom

Energy above Hull

0.0138

eV/atom

Uncorrected Energy

-9.6539

eV/atom

Volume/atom

9.49

Å³

c/a Ratio

0.7892

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0357

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017880

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.667

Element Family

Alkali-AlkEarth

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

1.2206

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

93.176%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3956

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.444

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.616

Family

H-rich Multi-Component

Matrix Element

H · 0.667

Related Tasks

Related computation task IDs (1)

aaahcvgw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248358

Reference Citation

The crystal structure and related material properties of CeCuH4 were obtained from the Materials Project database (MP-ID: mp-3248358, 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_CeCuH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28281927
_cell_length_b   6.28281889
_cell_length_c   4.95863275
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   144.42300263
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeCuH4
_chemical_formula_sum   'Ce2 Cu2 H8'
_cell_volume   113.87860710
_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
  Ce  Ce0  1  0.13186584  0.86813416  0.29102085  1.0
  Ce  Ce1  1  0.86813416  0.13186584  0.79102085  1.0
  Cu  Cu2  1  0.40527267  0.59472733  0.29135891  1.0
  Cu  Cu3  1  0.59472733  0.40527267  0.79135891  1.0
  H  H4  1  0.30651706  0.69348294  0.04111474  1.0
  H  H5  1  0.69348294  0.30651706  0.54111474  1.0
  H  H6  1  0.30590349  0.69409651  0.54053397  1.0
  H  H7  1  0.69409651  0.30590349  0.04053397  1.0
  H  H8  1  0.08493900  0.91506100  0.79125707  1.0
  H  H9  1  0.91506100  0.08493900  0.29125707  1.0
  H  H10  1  0.50095214  0.49904786  0.04371346  1.0
  H  H11  1  0.49904786  0.50095214  0.54371346  1.0

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