PaNiH

High-Entropy Materials HEA

MP-ID: mp-3249731 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

PaNiH

MP-ID

mp-3249731

Elements

Sites

Density

11.8795

g/cm³

Volume

81.28

Å³

Cell a

6.0784

Cell b

6.0784

Cell c

3.9570

α Angle

90.00

β Angle

90.00

γ Angle

146.22

Space Group

Cmcm

Point Group

mmm

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
26.37	3.3793	9.7	(0,1,0)
26.37	3.3793	9.7	(1,0,0)
27.26	3.2717	72.4	(1,-1,1)
30.74	2.9081	43.9	(2,-2,0)
34.35	2.6110	30.2	(1,-2,0)
34.35	2.6110	30.2	(2,-1,0)
34.92	2.5697	100.0	(1,0,1)
38.41	2.3434	17.8	(2,-2,1)
41.43	2.1793	26.6	(1,-2,1)
41.43	2.1793	26.6	(2,-1,1)
45.86	1.9785	25.8	(0,0,2)
51.77	1.7658	18.1	(1,1,0)
52.47	1.7440	10.1	(2,-3,1)
52.47	1.7440	10.1	(3,-2,1)
52.57	1.7410	23.2	(3,-3,1)
53.68	1.7074	6.3	(1,0,2)
56.23	1.6358	16.7	(2,-2,2)
58.53	1.5769	13.4	(1,-2,2)
58.53	1.5769	13.4	(2,-1,2)
59.49	1.5539	9.0	(0,2,1)
59.49	1.5539	9.0	(2,0,1)
61.43	1.5093	6.4	(1,-3,0)
61.43	1.5093	6.4	(3,-1,0)
61.69	1.5036	10.0	(3,-4,0)

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Energy Properties

Formation Energy/atom

-0.38672

eV/atom

Energy/atom

-31.15100

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.1510

eV/atom

Volume/atom

13.55

Å³

c/a Ratio

0.6510

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pa · 0.333

Element Family

Actinide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

58.436%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2872

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxhr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249731

Reference Citation

The crystal structure and related material properties of PaNiH were obtained from the Materials Project database (MP-ID: mp-3249731, 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_PaNiH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07838535
_cell_length_b   6.07838633
_cell_length_c   3.95703691
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   146.22383951
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaNiH
_chemical_formula_sum   'Pa2 Ni2 H2'
_cell_volume   81.27972365
_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
  Pa  Pa0  1  0.13742444  0.86257556  0.75000000  1.0
  Pa  Pa1  1  0.86257556  0.13742444  0.25000000  1.0
  Ni  Ni2  1  0.43253904  0.56746096  0.75000000  1.0
  Ni  Ni3  1  0.56746096  0.43253904  0.25000000  1.0
  H  H4  1  0.76032021  0.23967979  0.75000000  1.0
  H  H5  1  0.23967979  0.76032021  0.25000000  1.0

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