TmZr(PaH4)6

High-Entropy Materials HEA

MP-ID: mp-3292430 · Space group: Pm-3 (#200)

Materials Project API

Basic Information

Formula

TmZr(PaH4)6

MP-ID

mp-3292430

Elements

Sites

Density

9.7789

g/cm³

Volume

283.68

Å³

Cell a

6.5706

Cell b

6.5706

Cell c

6.5706

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 19)

2θ	d (Å)	I	hkl
19.10	4.6461	6.3	(1,1,0)
27.14	3.2853	20.9	(2,0,0)
30.42	2.9385	100.0	(2,1,0)
33.40	2.6825	48.5	(2,1,1)
38.76	2.3231	1.3	(2,2,0)
43.56	2.0778	1.7	(3,1,0)
47.96	1.8968	14.3	(2,2,2)
50.05	1.8224	27.1	(3,2,0)
52.08	1.7561	28.9	(3,2,1)
55.98	1.6427	15.1	(4,0,0)
59.71	1.5487	1.1	(4,1,1)
63.30	1.4692	7.9	(4,2,0)
65.05	1.4338	24.2	(4,2,1)
66.78	1.4009	6.8	(3,3,2)
73.49	1.2886	1.3	(4,3,1)
78.37	1.2201	21.9	(4,3,2)
79.98	1.1996	8.3	(5,2,1)
83.17	1.1615	9.9	(4,4,0)
89.49	1.0951	4.1	(4,4,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.47492

eV/atom

Energy/atom

-19.28522

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.2852

eV/atom

Volume/atom

8.86

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.4202

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.026160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7462

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.2042

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

104.570%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3292

smaller = more stable mixing

VEC

1.577

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5383

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfily

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292430

Reference Citation

The crystal structure and related material properties of TmZr(PaH4)6 were obtained from the Materials Project database (MP-ID: mp-3292430, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_TmZr(PaH4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57064092
_cell_length_b   6.57064092
_cell_length_c   6.57064092
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmZr(PaH4)6
_chemical_formula_sum   'Tm1 Zr1 Pa6 H24'
_cell_volume   283.67639662
_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
  Tm  Tm0  1  0.00000000  0.00000000  0.00000000  1.0
  Zr  Zr1  1  0.50000000  0.50000000  0.50000000  1.0
  Pa  Pa2  1  0.25089688  0.00000000  0.50000000  1.0
  Pa  Pa3  1  0.74910312  0.00000000  0.50000000  1.0
  Pa  Pa4  1  0.00000000  0.50000000  0.25089688  1.0
  Pa  Pa5  1  0.00000000  0.50000000  0.74910312  1.0
  Pa  Pa6  1  0.50000000  0.74910312  0.00000000  1.0
  Pa  Pa7  1  0.50000000  0.25089688  0.00000000  1.0
  H  H8  1  0.00000000  0.15449983  0.30242190  1.0
  H  H9  1  0.50000000  0.20797070  0.65065255  1.0
  H  H10  1  0.50000000  0.79202930  0.34934745  1.0
  H  H11  1  0.79202930  0.65065255  0.50000000  1.0
  H  H12  1  0.20797070  0.65065255  0.50000000  1.0
  H  H13  1  0.34934745  0.50000000  0.79202930  1.0
  H  H14  1  0.65065255  0.50000000  0.79202930  1.0
  H  H15  1  0.30242190  0.00000000  0.15449983  1.0
  H  H16  1  0.15449983  0.30242190  0.00000000  1.0
  H  H17  1  0.84550017  0.69757810  0.00000000  1.0
  H  H18  1  0.30242190  0.00000000  0.84550017  1.0
  H  H19  1  0.84550017  0.30242190  0.00000000  1.0
  H  H20  1  0.69757810  0.00000000  0.15449983  1.0
  H  H21  1  0.69757810  0.00000000  0.84550017  1.0
  H  H22  1  0.15449983  0.69757810  0.00000000  1.0
  H  H23  1  0.00000000  0.84550017  0.69757810  1.0
  H  H24  1  0.00000000  0.15449983  0.69757810  1.0
  H  H25  1  0.00000000  0.84550017  0.30242190  1.0
  H  H26  1  0.65065255  0.50000000  0.20797070  1.0
  H  H27  1  0.34934745  0.50000000  0.20797070  1.0
  H  H28  1  0.79202930  0.34934745  0.50000000  1.0
  H  H29  1  0.20797070  0.34934745  0.50000000  1.0
  H  H30  1  0.50000000  0.79202930  0.65065255  1.0
  H  H31  1  0.50000000  0.20797070  0.34934745  1.0

Get direct link