TiCuGeAs

High-Entropy Materials HEA

MP-ID: mp-1078472 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

TiCuGeAs

MP-ID

mp-1078472

Elements

Sites

Density

6.9855

g/cm³

Volume

123.12

Å³

Cell a

3.6461

Cell b

3.6461

Cell c

9.2615

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

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
9.55	9.2615	2.8	(0,0,1)
19.17	4.6307	5.2	(0,0,2)
26.27	3.3927	3.0	(1,0,1)
28.92	3.0872	3.0	(0,0,3)
31.22	2.8647	16.4	(1,0,2)
36.16	2.4838	1.7	(1,1,1)
38.90	2.3154	15.1	(0,0,4)
40.03	2.2526	100.0	(1,1,2)
45.86	1.9789	2.1	(1,1,3)
46.46	1.9546	12.2	(1,0,4)
50.03	1.8231	31.0	(2,0,0)
53.17	1.7227	8.4	(1,1,4)
54.06	1.6963	1.4	(2,0,2)
55.66	1.6514	2.2	(1,0,5)
58.83	1.5698	1.8	(2,0,3)
59.93	1.5436	3.7	(0,0,6)
60.16	1.5380	4.7	(2,1,2)
61.66	1.5043	1.0	(1,1,5)
65.13	1.4324	12.2	(2,0,4)
65.69	1.4215	3.2	(1,0,6)
70.66	1.3332	6.7	(2,1,4)
71.20	1.3244	3.6	(1,1,6)
73.46	1.2891	9.3	(2,2,0)
76.61	1.2437	1.9	(1,0,7)

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Energy Properties

Formation Energy/atom

-0.48054

eV/atom

Energy/atom

-13.57156

eV/atom

Energy above Hull

0.0464

eV/atom

Uncorrected Energy

-5.7348

eV/atom

Volume/atom

15.39

Å³

c/a Ratio

2.5401

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0012

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.250

Element Family

3d-TM

Solute Fraction

0.750

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3863

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.5257

J/mol·K

Ω Parameter

1.5425

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.997%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2345

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.462

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadopxa aaadvrpl aaadyrqw aaaepnmr aaafbnya

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078472

Reference Citation

The crystal structure and related material properties of TiCuGeAs were obtained from the Materials Project database (MP-ID: mp-1078472, 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_TiCuGeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64611400
_cell_length_b   3.64611400
_cell_length_c   9.26147400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCuGeAs
_chemical_formula_sum   'Ti2 Cu2 Ge2 As2'
_cell_volume   123.12339958
_cell_formula_units_Z   2
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
  Ti  Ti0  1  0.00000000  0.50000000  0.77649700  1.0
  Ti  Ti1  1  0.50000000  0.00000000  0.22350300  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu3  1  0.00000000  0.00000000  0.50000000  1.0
  Ge  Ge4  1  0.50000000  0.50000000  0.00000000  1.0
  Ge  Ge5  1  0.00000000  0.00000000  0.00000000  1.0
  As  As6  1  0.00000000  0.50000000  0.31223200  1.0
  As  As7  1  0.50000000  0.00000000  0.68776800  1.0

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