PaGeH

High-Entropy Materials HEA

MP-ID: mp-3248533 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

PaGeH

MP-ID

mp-3248533

Elements

Sites

Density

10.7571

g/cm³

Volume

94.07

Å³

Cell a

5.9631

Cell b

5.9631

Cell c

4.0940

α Angle

90.00

β Angle

90.00

γ Angle

139.75

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
15.83	5.5990	2.3	(1,-1,0)
23.08	3.8531	8.9	(1,0,0)
26.98	3.3048	38.6	(1,-1,1)
31.89	2.8059	100.0	(1,0,1)
31.97	2.7995	19.2	(2,-2,0)
32.42	2.7613	57.0	(2,-1,0)
38.98	2.3109	29.5	(2,-2,1)
39.36	2.2892	22.6	(2,-1,1)
44.14	2.0518	20.5	(1,1,0)
44.25	2.0470	20.3	(0,0,2)
48.80	1.8663	2.7	(3,-3,0)
50.49	1.8077	2.5	(1,0,2)
51.57	1.7722	16.2	(3,-2,1)
52.49	1.7432	13.3	(2,0,1)
54.00	1.6982	5.8	(3,-3,1)
55.53	1.6549	8.4	(3,-1,0)
55.62	1.6524	8.3	(2,-2,2)
55.91	1.6444	25.1	(2,-1,2)
60.32	1.5343	16.6	(3,-1,1)
62.29	1.4905	13.0	(4,-3,0)
64.28	1.4492	13.5	(1,1,2)
66.79	1.4005	2.3	(4,-3,1)
67.89	1.3806	2.1	(4,-2,0)
67.97	1.3792	2.1	(3,-3,2)

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Energy Properties

Formation Energy/atom

-0.51567

eV/atom

Energy/atom

-31.91004

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.9100

eV/atom

Volume/atom

15.68

Å³

c/a Ratio

0.6866

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.5490

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.027100

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

58.328%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2956

smaller = more stable mixing

VEC

2.500

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)

aaahcvnp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248533

Reference Citation

The crystal structure and related material properties of PaGeH were obtained from the Materials Project database (MP-ID: mp-3248533, 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_PaGeH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96313014
_cell_length_b   5.96313030
_cell_length_c   4.09401632
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   139.74791673
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaGeH
_chemical_formula_sum   'Pa2 Ge2 H2'
_cell_volume   94.06599806
_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  0.15214196  0.84785804  0.75000000  1.0
  Pa  Pa1  1  0.84785804  0.15214196  0.25000000  1.0
  Ge  Ge2  1  0.42919627  0.57080373  0.75000000  1.0
  Ge  Ge3  1  0.57080373  0.42919627  0.25000000  1.0
  H  H4  1  0.74980928  0.25019072  0.75000000  1.0
  H  H5  1  0.25019072  0.74980928  0.25000000  1.0

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