PaTaCrB6

High-Entropy Materials HEA

MP-ID: mp-3295214 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

PaTaCrB6

MP-ID

mp-3295214

Elements

Sites

Density

10.1171

g/cm³

Volume

347.20

Å³

Cell a

3.4881

Cell b

8.8726

Cell c

11.2188

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

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
12.72	6.9592	1.8	(0,1,1)
15.80	5.6094	6.0	(0,0,2)
18.72	4.7413	15.6	(0,1,2)
21.54	4.1255	26.2	(0,2,1)
25.54	3.4881	100.0	(1,0,0)
25.60	3.4796	4.0	(0,2,2)
25.85	3.4460	8.5	(0,1,3)
30.17	2.9621	3.6	(1,0,2)
31.28	2.8598	50.4	(0,3,1)
31.28	2.8593	49.7	(0,2,3)
31.85	2.8097	11.3	(1,1,2)
31.91	2.8047	30.8	(0,0,4)
33.51	2.6743	25.6	(0,1,4)
33.65	2.6636	20.9	(1,2,1)
34.28	2.6162	22.4	(0,3,2)
36.47	2.4634	3.9	(1,2,2)
36.66	2.4514	8.0	(1,1,3)
37.95	2.3707	1.4	(0,2,4)
38.82	2.3197	5.6	(0,3,3)
40.80	2.2115	58.5	(1,3,1)
40.81	2.2113	57.7	(1,2,3)
41.31	2.1857	36.2	(1,0,4)
42.60	2.1223	32.1	(1,1,4)
43.23	2.0929	28.6	(1,3,2)

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Energy Properties

Formation Energy/atom

-0.69661

eV/atom

Energy/atom

-21.20764

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.2076

eV/atom

Volume/atom

9.64

Å³

c/a Ratio

3.2163

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.6921

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010630

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0027

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3366

J/mol·K

Ω Parameter

0.9281

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.502%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2335

smaller = more stable mixing

VEC

3.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.363

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmpa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295214

Reference Citation

The crystal structure and related material properties of PaTaCrB6 were obtained from the Materials Project database (MP-ID: mp-3295214, 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_PaTaCrB6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.48808242
_cell_length_b   8.87255839
_cell_length_c   11.21878101
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaTaCrB6
_chemical_formula_sum   'Pa4 Ta4 Cr4 B24'
_cell_volume   347.20124596
_cell_formula_units_Z   4
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  0.00000000  0.82354425  0.08596795  1.0
  Pa  Pa1  1  0.00000000  0.17645575  0.91403205  1.0
  Pa  Pa2  1  0.00000000  0.32354425  0.41403205  1.0
  Pa  Pa3  1  0.00000000  0.67645575  0.58596795  1.0
  Ta  Ta4  1  0.00000000  0.44495805  0.12785882  1.0
  Ta  Ta5  1  0.00000000  0.55504195  0.87214118  1.0
  Ta  Ta6  1  0.00000000  0.94495805  0.37214118  1.0
  Ta  Ta7  1  0.00000000  0.05504195  0.62785882  1.0
  Cr  Cr8  1  0.00000000  0.14413502  0.18281854  1.0
  Cr  Cr9  1  0.00000000  0.85586498  0.81718146  1.0
  Cr  Cr10  1  0.00000000  0.64413502  0.31718146  1.0
  Cr  Cr11  1  0.00000000  0.35586498  0.68281854  1.0
  B  B12  1  0.50000000  0.05509447  0.06799309  1.0
  B  B13  1  0.50000000  0.94490553  0.93200691  1.0
  B  B14  1  0.50000000  0.55509447  0.43200691  1.0
  B  B15  1  0.50000000  0.44490553  0.56799309  1.0
  B  B16  1  0.50000000  0.25432970  0.08266311  1.0
  B  B17  1  0.50000000  0.74567030  0.91733689  1.0
  B  B18  1  0.50000000  0.75432970  0.41733689  1.0
  B  B19  1  0.50000000  0.24567030  0.58266311  1.0
  B  B20  1  0.50000000  0.29643719  0.23561711  1.0
  B  B21  1  0.50000000  0.70356281  0.76438289  1.0
  B  B22  1  0.50000000  0.79643719  0.26438289  1.0
  B  B23  1  0.50000000  0.20356281  0.73561711  1.0
  B  B24  1  0.50000000  0.13006497  0.31749178  1.0
  B  B25  1  0.50000000  0.86993503  0.68250822  1.0
  B  B26  1  0.50000000  0.63006497  0.18250822  1.0
  B  B27  1  0.50000000  0.36993503  0.81749178  1.0
  B  B28  1  0.50000000  0.48284740  0.28549335  1.0
  B  B29  1  0.50000000  0.51715260  0.71450665  1.0
  B  B30  1  0.50000000  0.98284740  0.21450665  1.0
  B  B31  1  0.50000000  0.01715260  0.78549335  1.0
  B  B32  1  0.50000000  0.10006399  0.47342850  1.0
  B  B33  1  0.50000000  0.89993601  0.52657150  1.0
  B  B34  1  0.50000000  0.60006399  0.02657150  1.0
  B  B35  1  0.50000000  0.39993601  0.97342850  1.0

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