LaNi2AsN

High-Entropy Materials HEA

MP-ID: mp-1078408 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

LaNi2AsN

MP-ID

mp-1078408

Elements

Sites

Density

7.8762

g/cm³

Volume

145.57

Å³

Cell a

5.9824

Cell b

5.9824

Cell c

6.9154

α Angle

90.00

β Angle

90.00

γ Angle

143.97

Space Group

Cmcm

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
25.31	3.5185	12.0	(1,0,0)
25.77	3.4577	13.6	(0,0,2)
30.25	2.9548	14.3	(1,-1,2)
31.45	2.8446	9.4	(2,-2,0)
33.85	2.6485	54.6	(2,-1,0)
34.08	2.6307	48.6	(2,-2,1)
36.32	2.4733	62.4	(2,-1,1)
36.43	2.4662	100.0	(1,0,2)
41.09	2.1968	27.8	(2,-2,2)
42.30	2.1364	15.0	(1,-1,3)
47.13	1.9282	22.0	(1,0,3)
47.97	1.8964	2.6	(3,-3,0)
49.26	1.8499	31.3	(1,1,0)
49.86	1.8289	3.4	(3,-3,1)
50.99	1.7909	1.1	(2,-2,3)
52.64	1.7388	23.0	(2,-1,3)
52.96	1.7289	13.1	(0,0,4)
54.25	1.6908	18.7	(3,-2,2)
55.24	1.6628	8.2	(3,-3,2)
56.41	1.6312	3.6	(1,1,2)
58.90	1.5680	4.5	(2,0,2)
59.58	1.5517	7.7	(1,0,4)
59.62	1.5508	2.9	(3,-1,0)
61.25	1.5133	17.3	(3,-1,1)

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Energy Properties

Formation Energy/atom

-0.83068

eV/atom

Energy/atom

-6.73161

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.3628

eV/atom

Volume/atom

14.56

Å³

c/a Ratio

1.1560

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

0.3853

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.570%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6223

smaller = more stable mixing

VEC

6.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.354

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnany aaadsqxh aaaetoec aaafcfri aaagjdbd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078408

Reference Citation

The crystal structure and related material properties of LaNi2AsN were obtained from the Materials Project database (MP-ID: mp-1078408, 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_LaNi2AsN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98243999
_cell_length_b   5.98243999
_cell_length_c   6.91543488
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   143.97474553
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNi2AsN
_chemical_formula_sum   'La2 Ni4 As2 N2'
_cell_volume   145.56542584
_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
  La  La0  1  0.53821056  0.46178944  0.25000000  1.0
  La  La1  1  0.46178944  0.53821056  0.75000000  1.0
  Ni  Ni2  1  0.83106732  0.16893268  0.44687400  1.0
  Ni  Ni3  1  0.16893268  0.83106732  0.55312600  1.0
  Ni  Ni4  1  0.83106732  0.16893268  0.05312600  1.0
  Ni  Ni5  1  0.16893268  0.83106732  0.94687400  1.0
  As  As6  1  0.26819962  0.73180038  0.25000000  1.0
  As  As7  1  0.73180038  0.26819962  0.75000000  1.0
  N  N8  1  -0.00000000  0.00000000  0.50000000  1.0
  N  N9  1  -0.00000000  0.00000000  -0.00000000  1.0

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