PmThCu4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3252049 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

PmThCu4

MP-ID

mp-3252049

Elements

Sites

Density

9.0827

g/cm³

Volume

115.40

Å³

Cell a

5.6146

Cell b

5.6147

Cell c

5.6146

α Angle

135.13

β Angle

97.46

γ Angle

99.30

Space Group

Immm

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
17.09	5.1888	12.4	(1,0,0)
23.99	3.7095	51.3	(0,0,1)
24.03	3.7036	25.3	(1,-1,1)
24.11	3.6920	2.2	(0,1,0)
24.11	3.6920	2.2	(1,0,-1)
24.49	3.6354	3.7	(1,1,-1)
34.30	2.6147	1.2	(1,0,1)
34.30	2.6147	3.7	(1,-2,1)
34.55	2.5964	99.7	(1,1,0)
34.55	2.5964	99.7	(2,0,-1)
34.57	2.5944	100.0	(2,0,0)
38.51	2.3379	1.4	(2,-1,1)
39.11	2.3034	1.3	(2,1,-1)
42.17	2.1428	46.5	(1,-1,-1)
42.24	2.1394	92.5	(1,-1,2)
45.81	1.9806	1.2	(0,1,1)
45.81	1.9806	1.2	(2,-1,-1)
49.12	1.8548	8.0	(0,0,2)
49.20	1.8518	4.0	(2,-2,2)
49.43	1.8438	2.2	(2,0,1)
50.19	1.8177	27.7	(2,2,-2)
52.94	1.7296	1.1	(3,0,0)
55.52	1.6553	1.0	(2,-3,2)
55.63	1.6521	25.4	(1,1,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.20216

eV/atom

Energy/atom

-24.60267

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.6027

eV/atom

Volume/atom

19.23

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Cu · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.605%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3266

smaller = more stable mixing

VEC

8.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.711

Family

Cu-based Alloy

Matrix Element

Cu · 0.667

Related Tasks

Related computation task IDs (1)

aaahdasv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252049

Reference Citation

The crystal structure and related material properties of PmThCu4 were obtained from the Materials Project database (MP-ID: mp-3252049, 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_PmThCu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61464463
_cell_length_b   5.61464514
_cell_length_c   5.61464426
_cell_angle_alpha   135.12844648
_cell_angle_beta   97.45615264
_cell_angle_gamma   99.29642197
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PmThCu4
_chemical_formula_sum   'Pm1 Th1 Cu4'
_cell_volume   115.40314605
_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
  Pm  Pm0  1  0.50000000  0.50000000  0.00000000  1.0
  Th  Th1  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu2  1  0.58659388  0.25352433  0.33307055  1.0
  Cu  Cu3  1  0.07954821  0.74647667  0.33307155  1.0
  Cu  Cu4  1  0.92045279  0.25352433  0.66693045  1.0
  Cu  Cu5  1  0.41340612  0.74647667  0.66692945  1.0

Get direct link