Zr2CrTc

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1096193 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Zr2CrTc

MP-ID

mp-1096193

Elements

Sites

Density

0.5779

g/cm³

Volume

955.27

Å³

Cell a

11.1455

Cell b

11.1455

Cell c

11.1455

α Angle

124.21

β Angle

118.47

γ Angle

87.77

Space Group

Immm

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
9.51	9.2983	100.0	(0,1,-1)
10.11	8.7480	5.4	(1,0,-1)
11.01	8.0328	36.6	(1,1,-1)
11.50	7.6958	4.1	(1,-1,0)
15.54	5.7011	17.1	(1,-1,1)
15.95	5.5571	4.0	(2,0,-1)
18.30	4.8472	23.4	(1,2,-2)
18.58	4.7763	2.8	(1,-2,1)
18.63	4.7639	1.4	(2,1,-2)
19.09	4.6492	21.2	(0,2,-2)
22.13	4.0164	7.4	(2,2,-2)
24.06	3.6986	12.0	(1,-2,2)
24.35	3.6556	1.5	(0,3,-2)
25.01	3.5607	1.4	(2,2,-3)
27.16	3.2834	8.8	(1,3,-3)
27.33	3.2631	1.1	(1,-3,2)
28.80	3.0994	7.6	(0,3,-3)
28.87	3.0927	7.5	(2,3,-3)
31.38	2.8505	3.0	(2,-2,2)
33.35	2.6864	5.1	(1,-3,3)
33.47	2.6776	2.5	(3,3,-3)
34.39	2.6074	1.5	(2,-2,-2)
35.77	2.5106	5.4	(3,-2,-2)
36.22	2.4801	2.6	(3,-1,-3)

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Energy Properties

Formation Energy/atom

3.55217

eV/atom

Energy/atom

-18.08223

eV/atom

Energy above Hull

3.6880

eV/atom

Uncorrected Energy

-5.7195

eV/atom

Volume/atom

238.82

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007330

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

3.1933

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.923%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2405

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.434

Family

Zr-based Alloy

Matrix Element

Zr · 0.500

Related Tasks

Related computation task IDs (1)

aaaecfpi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1096193

Reference Citation

The crystal structure and related material properties of Zr2CrTc were obtained from the Materials Project database (MP-ID: mp-1096193, 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_Zr2CrTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.14553919
_cell_length_b   11.14553919
_cell_length_c   11.14553919
_cell_angle_alpha   124.20532907
_cell_angle_beta   118.47101212
_cell_angle_gamma   87.77210084
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2CrTc
_chemical_formula_sum   'Zr2 Cr1 Tc1'
_cell_volume   955.27158343
_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
  Zr  Zr0  1  0.00000000  0.28453600  0.28453600  1.0
  Zr  Zr1  1  0.00000000  0.71546400  0.71546400  1.0
  Cr  Cr2  1  0.00000000  0.00000000  0.00000000  1.0
  Tc  Tc3  1  0.00000000  0.50000000  0.50000000  1.0

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