PaH3Os

High-Entropy Materials HEA

MP-ID: mp-3248922 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

PaH3Os

MP-ID

mp-3248922

Elements

Sites

Density

13.8289

g/cm³

Volume

101.90

Å³

Cell a

5.9096

Cell b

5.9096

Cell c

4.5108

α Angle

90.00

β Angle

90.00

γ Angle

139.70

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
15.98	5.5479	11.9	(1,-1,0)
25.45	3.4999	4.3	(1,-1,1)
30.66	2.9162	100.0	(1,0,1)
32.27	2.7739	36.3	(2,-2,0)
32.71	2.7377	15.2	(2,-1,0)
38.08	2.3629	12.0	(2,-2,1)
38.46	2.3404	48.3	(1,-2,1)
38.46	2.3404	48.3	(2,-1,1)
39.97	2.2554	32.0	(0,0,2)
43.30	2.0894	2.2	(1,-1,2)
44.50	2.0358	24.2	(1,1,0)
47.58	1.9112	1.6	(2,0,0)
49.27	1.8493	3.0	(3,-3,0)
51.06	1.7888	3.0	(3,-2,1)
51.96	1.7598	1.4	(2,0,1)
52.28	1.7500	19.2	(2,-2,2)
52.57	1.7408	8.7	(2,-1,2)
53.56	1.7111	7.2	(3,-3,1)
56.03	1.6412	15.6	(3,-1,0)
59.98	1.5423	6.5	(3,-1,1)
61.34	1.5112	18.7	(1,1,2)
62.92	1.4771	10.6	(4,-3,0)
63.84	1.4581	1.4	(2,0,2)
65.24	1.4301	2.7	(3,-3,2)

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Energy Properties

Formation Energy/atom

-0.36784

eV/atom

Energy/atom

-28.40915

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.4092

eV/atom

Volume/atom

10.19

Å³

c/a Ratio

0.7633

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6405

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.006290

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.600

Element Family

Alkali-AlkEarth

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

85.196%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2800

smaller = more stable mixing

VEC

2.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwco

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248922

Reference Citation

The crystal structure and related material properties of PaH3Os were obtained from the Materials Project database (MP-ID: mp-3248922, 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_PaH3Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.90961646
_cell_length_b   5.90961650
_cell_length_c   4.51083340
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   139.69836050
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaH3Os
_chemical_formula_sum   'Pa2 H6 Os2'
_cell_volume   101.89507275
_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  0.12678987  0.87321313  0.25000000  1.0
  Pa  Pa1  1  0.87321313  0.12678987  0.75000100  1.0
  H  H2  1  0.69170781  0.30829419  0.02648822  1.0
  H  H3  1  0.91363340  0.08636960  0.25000000  1.0
  H  H4  1  0.69170781  0.30829419  0.47351378  1.0
  H  H5  1  0.30829419  0.69170781  0.52648722  1.0
  H  H6  1  0.08636960  0.91363340  0.75000100  1.0
  H  H7  1  0.30829419  0.69170781  0.97351278  1.0
  Os  Os8  1  0.41418474  0.58581826  0.25000000  1.0
  Os  Os9  1  0.58581826  0.41418474  0.75000100  1.0

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