Zr2Ti3(GeAs)2

High-Entropy Materials HEA

MP-ID: mp-3293394 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Zr2Ti3(GeAs)2

MP-ID

mp-3293394

Elements

Sites

Density

6.7369

g/cm³

Volume

612.44

Å³

Cell a

6.8807

Cell b

6.8511

Cell c

12.9919

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
14.62	6.0601	4.8	(0,1,1)
22.87	3.8888	2.2	(1,1,2)
24.31	3.6606	8.2	(0,1,3)
27.60	3.2317	15.0	(1,1,3)
29.12	3.0665	4.8	(1,2,0)
29.48	3.0300	1.4	(0,2,2)
29.86	2.9918	2.5	(2,1,1)
29.94	2.9845	1.0	(1,2,1)
32.21	2.7789	8.9	(2,1,2)
33.19	2.6996	2.4	(1,1,4)
35.82	2.5070	87.5	(2,1,3)
35.88	2.5026	100.0	(1,2,3)
37.03	2.4274	27.9	(2,2,0)
37.70	2.3861	6.5	(2,2,1)
38.10	2.3617	17.4	(2,0,4)
38.18	2.3569	25.5	(0,2,4)
39.33	2.2909	18.4	(1,1,5)
39.64	2.2739	11.0	(2,2,2)
40.09	2.2492	2.7	(0,3,1)
40.40	2.2328	32.8	(2,1,4)
40.45	2.2298	14.2	(1,2,4)
41.52	2.1749	50.0	(3,1,0)
41.67	2.1674	15.1	(1,3,0)
41.71	2.1653	26.9	(0,0,6)

Get direct link

Energy Properties

Formation Energy/atom

-1.04094

eV/atom

Energy/atom

-16.76004

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.7600

eV/atom

Volume/atom

17.01

Å³

c/a Ratio

1.8882

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3689

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.3812

J/mol·K

Ω Parameter

1.4517

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.343%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3315

smaller = more stable mixing

VEC

3.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.789

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9875

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjxa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293394

Reference Citation

The crystal structure and related material properties of Zr2Ti3(GeAs)2 were obtained from the Materials Project database (MP-ID: mp-3293394, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Zr2Ti3(GeAs)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88067447
_cell_length_b   6.85105853
_cell_length_c   12.99188681
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Ti3(GeAs)2
_chemical_formula_sum   'Zr8 Ti12 Ge8 As8'
_cell_volume   612.43629117
_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
  Zr  Zr0  1  0.47853976  0.67928545  0.09597631  1.0
  Zr  Zr1  1  0.97853976  0.82071455  0.40402369  1.0
  Zr  Zr2  1  0.52146024  0.32071455  0.59597631  1.0
  Zr  Zr3  1  0.02146024  0.17928545  0.90402369  1.0
  Zr  Zr4  1  0.52146024  0.32071455  0.90402369  1.0
  Zr  Zr5  1  0.02146024  0.17928545  0.59597631  1.0
  Zr  Zr6  1  0.47853976  0.67928545  0.40402369  1.0
  Zr  Zr7  1  0.97853976  0.82071455  0.09597631  1.0
  Ti  Ti8  1  0.31824961  0.00572049  0.25000000  1.0
  Ti  Ti9  1  0.81824961  0.49427951  0.25000000  1.0
  Ti  Ti10  1  0.68175039  0.99427951  0.75000000  1.0
  Ti  Ti11  1  0.18175039  0.50572049  0.75000000  1.0
  Ti  Ti12  1  0.64634506  0.16360034  0.12258934  1.0
  Ti  Ti13  1  0.14634506  0.33639966  0.37741066  1.0
  Ti  Ti14  1  0.35365494  0.83639966  0.62258934  1.0
  Ti  Ti15  1  0.85365494  0.66360034  0.87741066  1.0
  Ti  Ti16  1  0.35365494  0.83639966  0.87741066  1.0
  Ti  Ti17  1  0.85365494  0.66360034  0.62258934  1.0
  Ti  Ti18  1  0.64634506  0.16360034  0.37741066  1.0
  Ti  Ti19  1  0.14634506  0.33639966  0.12258934  1.0
  Ge  Ge20  1  0.68256358  0.85993236  0.25000000  1.0
  Ge  Ge21  1  0.18256358  0.64006764  0.25000000  1.0
  Ge  Ge22  1  0.31743642  0.14006764  0.75000000  1.0
  Ge  Ge23  1  0.81743642  0.35993236  0.75000000  1.0
  Ge  Ge24  1  0.44697975  0.37602307  0.25000000  1.0
  Ge  Ge25  1  0.94697975  0.12397693  0.25000000  1.0
  Ge  Ge26  1  0.55302025  0.62397693  0.75000000  1.0
  Ge  Ge27  1  0.05302025  0.87602307  0.75000000  1.0
  As  As28  1  0.69833301  0.95963991  0.95722096  1.0
  As  As29  1  0.19833301  0.54036009  0.54277904  1.0
  As  As30  1  0.30166699  0.04036009  0.45722096  1.0
  As  As31  1  0.80166699  0.45963991  0.04277904  1.0
  As  As32  1  0.30166699  0.04036009  0.04277904  1.0
  As  As33  1  0.80166699  0.45963991  0.45722096  1.0
  As  As34  1  0.69833301  0.95963991  0.54277904  1.0
  As  As35  1  0.19833301  0.54036009  0.95722096  1.0

Get direct link