Zr4TiNb3As4

High-Entropy Materials HEA

MP-ID: mp-3294808 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Zr4TiNb3As4

MP-ID

mp-3294808

Elements

Sites

Density

7.5381

g/cm³

Volume

218.34

Å³

Cell a

3.6380

Cell b

7.0275

Cell c

8.5403

α Angle

90.19

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
10.36	8.5403	4.9	(0,0,1)
12.60	7.0275	4.0	(0,1,0)
16.31	5.4354	1.1	(0,1,-1)
16.36	5.4176	4.7	(0,1,1)
24.35	3.6547	2.1	(0,1,-2)
24.43	3.6439	1.1	(0,1,2)
24.47	3.6380	1.0	(1,0,0)
25.35	3.5137	1.1	(0,2,0)
26.63	3.3470	2.5	(1,0,1)
27.42	3.2533	1.7	(0,2,-1)
27.48	3.2457	2.0	(0,2,1)
27.61	3.2308	1.4	(1,1,0)
32.33	2.7693	1.3	(1,0,2)
32.96	2.7177	6.0	(0,2,-2)
33.07	2.7088	2.0	(0,2,2)
33.94	2.6416	29.8	(0,1,-3)
34.02	2.6354	45.9	(0,1,3)
34.80	2.5783	92.8	(1,1,-2)
34.85	2.5745	65.6	(1,1,2)
35.52	2.5274	83.8	(1,2,0)
37.07	2.4251	69.3	(1,2,-1)
37.12	2.4219	100.0	(1,2,1)
39.87	2.2610	21.4	(0,3,-1)
39.94	2.2571	17.9	(0,3,1)

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Energy Properties

Formation Energy/atom

-1.03070

eV/atom

Energy/atom

-20.77814

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.7781

eV/atom

Volume/atom

18.20

Å³

c/a Ratio

2.3475

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Zr · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

13.6998

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.410%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3565

smaller = more stable mixing

VEC

3.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflzk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294808

Reference Citation

The crystal structure and related material properties of Zr4TiNb3As4 were obtained from the Materials Project database (MP-ID: mp-3294808, 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_Zr4TiNb3As4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63800299
_cell_length_b   7.02752578
_cell_length_c   8.54031193
_cell_angle_alpha   90.19145119
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4TiNb3As4
_chemical_formula_sum   'Zr4 Ti1 Nb3 As4'
_cell_volume   218.34176066
_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  0.25000000  0.04236377  0.66768102  1.0
  Zr  Zr1  1  0.25000000  0.54073289  0.83274790  1.0
  Zr  Zr2  1  0.75000000  0.45715202  0.16644987  1.0
  Zr  Zr3  1  0.75000000  0.95581005  0.33206125  1.0
  Ti  Ti4  1  0.75000000  0.86825793  0.94039199  1.0
  Nb  Nb5  1  0.25000000  0.63636011  0.44031760  1.0
  Nb  Nb6  1  0.75000000  0.36564985  0.56056654  1.0
  Nb  Nb7  1  0.25000000  0.13475702  0.05986491  1.0
  As  As8  1  0.25000000  0.25408120  0.35843722  1.0
  As  As9  1  0.25000000  0.75585047  0.13560578  1.0
  As  As10  1  0.75000000  0.74657716  0.64667023  1.0
  As  As11  1  0.75000000  0.24240755  0.85920668  1.0

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