CaPu3H10

High-Entropy Materials HEA

MP-ID: mp-3292059 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

CaPu3H10

MP-ID

mp-3292059

Elements

Sites

Density

8.7523

g/cm³

Volume

148.40

Å³

Cell a

6.5314

Cell b

6.5314

Cell c

6.5314

α Angle

133.31

β Angle

131.75

γ Angle

69.40

Space Group

Imm2

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
16.51	5.3699	8.3	(1,1,-1)
18.56	4.7806	17.7	(0,1,-1)
19.03	4.6630	8.6	(1,0,-1)
23.95	3.7163	3.6	(0,0,1)
23.95	3.7163	3.6	(1,-1,0)
29.22	3.0559	33.3	(1,1,-2)
29.22	3.0559	100.0	(2,0,-1)
30.05	2.9733	1.3	(1,2,-2)
30.36	2.9444	8.7	(2,1,-2)
33.37	2.6849	22.3	(2,2,-2)
33.57	2.6694	23.3	(1,-1,1)
34.66	2.5882	21.5	(1,-1,-1)
37.63	2.3903	2.3	(0,2,-2)
38.62	2.3315	2.2	(2,0,-2)
38.87	2.3166	1.5	(0,1,-2)
38.87	2.3166	1.5	(2,-1,0)
39.60	2.2760	1.4	(1,0,-2)
39.60	2.2760	4.2	(0,1,1)
41.49	2.1764	2.6	(3,1,-2)
45.52	1.9927	4.5	(2,3,-3)
45.89	1.9776	1.5	(1,2,-3)
45.89	1.9776	4.5	(3,0,-1)
48.06	1.8930	17.3	(1,3,-3)
48.88	1.8634	8.2	(3,1,-3)

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Energy Properties

Formation Energy/atom

-0.63946

eV/atom

Energy/atom

-22.11507

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.1151

eV/atom

Volume/atom

10.60

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.7993

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.106470

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.714

Element Family

Alkali-AlkEarth

Solute Fraction

0.286

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7589

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.3098

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

101.445%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4519

smaller = more stable mixing

VEC

2.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6908

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfhxr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292059

Reference Citation

The crystal structure and related material properties of CaPu3H10 were obtained from the Materials Project database (MP-ID: mp-3292059, 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_CaPu3H10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53141283
_cell_length_b   6.53141233
_cell_length_c   6.53141343
_cell_angle_alpha   133.31059693
_cell_angle_beta   131.75396080
_cell_angle_gamma   69.39727424
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPu3H10
_chemical_formula_sum   'Ca1 Pu3 H10'
_cell_volume   148.39541078
_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
  Ca  Ca0  1  0.50653830  0.00653830  0.50000000  1.0
  Pu  Pu1  1  0.75978913  0.75978913  1.00000000  1.0
  Pu  Pu2  1  0.99037195  0.49037195  0.50000000  1.0
  Pu  Pu3  1  0.23912448  0.23912448  0.00000000  1.0
  H  H4  1  0.37199930  0.40606713  0.52684450  1.0
  H  H5  1  0.87922262  0.84515480  0.47315550  1.0
  H  H6  1  0.60065674  0.13119535  0.98303212  1.0
  H  H7  1  0.14816424  0.61762563  0.01696788  1.0
  H  H8  1  0.37199930  0.84515480  0.96593218  1.0
  H  H9  1  0.87922262  0.40606713  0.03406782  1.0
  H  H10  1  0.60065674  0.61762563  0.46946139  1.0
  H  H11  1  0.14816424  0.13119535  0.53053861  1.0
  H  H12  1  0.75670163  0.25670163  0.50000000  1.0
  H  H13  1  0.99738869  0.99738869  0.00000000  1.0

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