TaCrP

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1095419 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

TaCrP

MP-ID

mp-1095419

Elements

Sites

Density

10.8449

g/cm³

Volume

161.64

Å³

Cell a

3.5141

Cell b

6.2484

Cell c

7.3615

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
18.63	4.7638	22.8	(0,1,1)
18.63	4.7637	22.8	(0,1,-1)
24.18	3.6807	20.8	(0,0,2)
28.14	3.1714	2.6	(0,1,2)
28.14	3.1714	2.6	(0,1,-2)
28.14	3.1713	96.2	(1,0,1)
28.57	3.1242	54.2	(0,2,0)
31.10	2.8760	5.4	(0,2,1)
31.10	2.8759	5.4	(0,2,-1)
37.77	2.3819	16.9	(0,2,2)
37.77	2.3819	16.9	(0,2,-2)
38.23	2.3544	100.0	(1,1,2)
38.23	2.3544	100.0	(1,1,-2)
38.56	2.3349	39.6	(1,2,0)
39.45	2.2840	52.7	(0,1,3)
39.45	2.2840	52.7	(0,1,-3)
40.53	2.2256	84.9	(1,2,1)
40.53	2.2256	84.9	(1,2,-1)
45.06	2.0119	14.6	(1,0,3)
45.25	2.0042	15.6	(0,3,1)
45.25	2.0041	15.6	(0,3,-1)
47.09	1.9298	2.1	(0,2,3)
47.09	1.9297	2.1	(0,2,-3)
47.48	1.9151	9.6	(1,1,3)

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Energy Properties

Formation Energy/atom

-0.66006

eV/atom

Energy/atom

-24.88248

eV/atom

Energy above Hull

0.0037

eV/atom

Uncorrected Energy

-24.8825

eV/atom

Volume/atom

13.47

Å³

c/a Ratio

2.0948

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.2693

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.044970

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ta · 0.333

Element Family

5d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

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

1.4430

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.482%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2949

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.211

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.427

Family

Ta-rich Multi-Component

Matrix Element

Ta · 0.333

Related Tasks

Related computation task IDs (5)

aaadmzwn aaadsmhn aaaelqgq aaaeresd aaafixnb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1095419

Reference Citation

The crystal structure and related material properties of TaCrP were obtained from the Materials Project database (MP-ID: mp-1095419, 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…

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Raw CIF Data

# generated using pymatgen
data_TaCrP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51409876
_cell_length_b   6.24843751
_cell_length_c   7.36148363
_cell_angle_alpha   89.99871438
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCrP
_chemical_formula_sum   'Ta4 Cr4 P4'
_cell_volume   161.64070806
_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
  Ta  Ta0  1  0.25000000  0.02979055  0.82821312  1.0
  Ta  Ta1  1  0.25000000  0.52977130  0.67185137  1.0
  Ta  Ta2  1  0.75000000  0.97020251  0.17178791  1.0
  Ta  Ta3  1  0.75000000  0.47024330  0.32814480  1.0
  Cr  Cr4  1  0.25000000  0.14357923  0.43880827  1.0
  Cr  Cr5  1  0.25000000  0.64355559  0.06118106  1.0
  Cr  Cr6  1  0.75000000  0.85640253  0.56118841  1.0
  Cr  Cr7  1  0.75000000  0.35644244  0.93882445  1.0
  P  P8  1  0.25000000  0.76950435  0.36842614  1.0
  P  P9  1  0.25000000  0.26953978  0.13152773  1.0
  P  P10  1  0.75000000  0.23050027  0.63157703  1.0
  P  P11  1  0.75000000  0.73046614  0.86846971  1.0

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