LiZr(Ni2As)4

High-Entropy Materials HEA

MP-ID: mp-3292956 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

LiZr(Ni2As)4

MP-ID

mp-3292956

Elements

Sites

Density

7.8711

g/cm³

Volume

182.99

Å³

Cell a

7.0398

Cell b

7.0398

Cell c

3.6925

α Angle

90.00

β Angle

90.00

γ Angle

89.64

Space Group

Cmmm

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
12.57	7.0397	31.8	(1,0,0)
17.76	4.9934	18.8	(1,1,0)
17.87	4.9623	18.7	(1,-1,0)
24.10	3.6925	3.8	(0,0,1)
25.30	3.5198	25.0	(2,0,0)
27.27	3.2700	2.3	(1,0,1)
28.28	3.1561	12.9	(2,1,0)
28.42	3.1404	1.1	(2,-1,0)
30.17	2.9623	13.4	(1,-1,1)
35.23	2.5477	6.3	(2,0,1)
35.97	2.4967	12.1	(2,2,0)
36.20	2.4812	12.9	(2,-2,0)
37.49	2.3992	58.9	(2,1,1)
37.60	2.3922	53.2	(2,-1,1)
38.36	2.3466	2.6	(3,0,0)
40.44	2.2303	20.3	(3,1,0)
40.60	2.2220	21.8	(3,-1,0)
43.77	2.0683	30.2	(2,2,1)
43.97	2.0594	60.2	(2,-2,1)
46.37	1.9581	5.0	(3,2,0)
47.63	1.9091	100.0	(3,1,1)
47.77	1.9039	50.2	(3,-1,1)
49.36	1.8462	58.1	(0,0,2)
51.15	1.7858	1.7	(1,0,2)

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Energy Properties

Formation Energy/atom

-0.47569

eV/atom

Energy/atom

-13.32000

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.3200

eV/atom

Volume/atom

13.07

Å³

c/a Ratio

0.5245

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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

Ni · 0.571

Element Family

3d-TM

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

1.3627

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.278%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3251

smaller = more stable mixing

VEC

6.929

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.545

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjge

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292956

Reference Citation

The crystal structure and related material properties of LiZr(Ni2As)4 were obtained from the Materials Project database (MP-ID: mp-3292956, 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_LiZr(Ni2As)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03980818
_cell_length_b   7.03980818
_cell_length_c   3.69246977
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.64156559
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZr(Ni2As)4
_chemical_formula_sum   'Li1 Zr1 Ni8 As4'
_cell_volume   182.99115659
_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
  Li  Li0  1  0.50000000  0.50000000  0.00000000  1.0
  Zr  Zr1  1  0.00000000  0.00000000  0.50000000  1.0
  Ni  Ni2  1  0.58799841  0.15576724  0.50000000  1.0
  Ni  Ni3  1  0.41200159  0.84423276  0.50000000  1.0
  Ni  Ni4  1  0.08858269  0.34326727  0.00000000  1.0
  Ni  Ni5  1  0.91141731  0.65673273  0.00000000  1.0
  Ni  Ni6  1  0.15576724  0.58799841  0.50000000  1.0
  Ni  Ni7  1  0.84423276  0.41200159  0.50000000  1.0
  Ni  Ni8  1  0.34326727  0.08858269  0.00000000  1.0
  Ni  Ni9  1  0.65673273  0.91141731  0.00000000  1.0
  As  As10  1  0.71635026  0.71635026  0.50000000  1.0
  As  As11  1  0.28364974  0.28364974  0.50000000  1.0
  As  As12  1  0.22018903  0.77981097  0.00000000  1.0
  As  As13  1  0.77981097  0.22018903  0.00000000  1.0

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