CrTc2Ge

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1093624 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

CrTc2Ge

MP-ID

mp-1093624

Elements

Sites

Density

0.7384

g/cm³

Volume

721.05

Å³

Cell a

10.2889

Cell b

10.2889

Cell c

10.2889

α Angle

123.86

β Angle

123.72

γ Angle

83.55

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
10.80	8.1887	100.0	(0,1,0)
11.53	7.6731	43.4	(1,1,-1)
18.33	4.8412	15.3	(1,-1,-1)
19.63	4.5230	26.1	(1,2,-1)
21.28	4.1747	1.9	(1,0,1)
21.71	4.0944	20.5	(0,2,0)
23.18	3.8366	8.7	(2,2,-2)
26.95	3.3087	1.1	(2,1,0)
28.26	3.1584	10.5	(1,-2,-1)
29.71	3.0068	9.2	(1,3,-1)
30.56	2.9258	8.5	(2,3,-2)
32.81	2.7296	7.0	(0,3,0)
35.08	2.5577	2.9	(3,3,-3)
37.05	2.4264	2.4	(2,-2,2)
37.14	2.4206	2.5	(2,-2,-2)
38.71	2.3264	8.6	(2,-1,2)
38.93	2.3134	4.2	(3,-1,1)
39.02	2.3085	4.3	(1,-3,-1)
39.86	2.2615	4.1	(2,4,-2)
40.56	2.2241	3.9	(1,4,-1)
41.64	2.1692	3.5	(1,-1,3)
42.27	2.1382	3.4	(3,4,-3)
42.27	2.1381	6.6	(3,0,1)
43.35	2.0874	6.1	(2,0,2)

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Energy Properties

Formation Energy/atom

3.16513

eV/atom

Energy/atom

-17.05353

eV/atom

Energy above Hull

3.2480

eV/atom

Uncorrected Energy

-5.5386

eV/atom

Volume/atom

180.26

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.002770

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tc · 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

11.2470

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.350%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1279

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.585

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.309

Family

Tc-rich Multi-Component

Matrix Element

Tc · 0.500

Related Tasks

Related computation task IDs (1)

aaadwyfn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1093624

Reference Citation

The crystal structure and related material properties of CrTc2Ge were obtained from the Materials Project database (MP-ID: mp-1093624, 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_CrTc2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.28893192
_cell_length_b   10.28893192
_cell_length_c   10.28893192
_cell_angle_alpha   123.86341117
_cell_angle_beta   123.71803396
_cell_angle_gamma   83.55085934
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrTc2Ge
_chemical_formula_sum   'Cr1 Tc2 Ge1'
_cell_volume   721.05037815
_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
  Cr  Cr0  1  0.00000000  0.00000000  0.00000000  1.0
  Tc  Tc1  1  0.74053800  0.00000000  0.74053800  1.0
  Tc  Tc2  1  0.25946200  0.00000000  0.25946200  1.0
  Ge  Ge3  1  0.50000000  0.00000000  0.50000000  1.0

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