LaCo2AsN

High-Entropy Materials HEA

MP-ID: mp-1078291 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

LaCo2AsN

MP-ID

mp-1078291

Elements

Sites

Density

7.9127

g/cm³

Volume

145.10

Å³

Cell a

5.8437

Cell b

5.8437

Cell c

6.9575

α Angle

90.00

β Angle

90.00

γ Angle

142.36

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
20.51	4.3297	1.1	(1,-1,1)
24.95	3.5687	11.6	(1,0,0)
25.61	3.4788	14.6	(0,0,2)
30.35	2.9448	10.2	(1,-1,2)
32.37	2.7657	4.5	(2,-2,0)
34.01	2.6363	43.2	(2,-1,0)
34.91	2.5701	47.5	(2,-2,1)
36.06	2.4911	100.0	(1,0,2)
36.45	2.4652	69.6	(2,-1,1)
41.72	2.1649	23.7	(2,-2,2)
42.26	2.1388	15.5	(1,-1,3)
46.71	1.9446	18.4	(1,0,3)
48.28	1.8851	31.1	(1,1,0)
49.43	1.8438	1.1	(3,-3,0)
49.53	1.8403	1.2	(3,-2,1)
51.26	1.7823	3.4	(3,-3,1)
51.42	1.7771	2.4	(2,-2,3)
52.56	1.7413	22.0	(2,-1,3)
52.62	1.7394	12.9	(0,0,4)
54.88	1.6731	10.8	(3,-2,2)
55.44	1.6574	4.0	(1,1,2)
56.49	1.6291	9.2	(3,-3,2)
58.10	1.5877	3.4	(2,0,2)
59.08	1.5636	7.5	(1,0,4)

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Energy Properties

Formation Energy/atom

-0.78852

eV/atom

Energy/atom

-7.23077

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.1586

eV/atom

Volume/atom

14.51

Å³

c/a Ratio

1.1906

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9781

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.020530

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 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

0.4006

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.455%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6247

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.527

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadncpo aaadsyvi aaaefoaw aaaetzvx aaafxdqt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078291

Reference Citation

The crystal structure and related material properties of LaCo2AsN were obtained from the Materials Project database (MP-ID: mp-1078291, 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_LaCo2AsN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84373063
_cell_length_b   5.84373063
_cell_length_c   6.95749600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   142.36045200
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCo2AsN
_chemical_formula_sum   'La2 Co4 As2 N2'
_cell_volume   145.09601848
_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  0.54330500  0.45669500  0.25000000  1.0
  La  La1  1  0.45669500  0.54330500  0.75000000  1.0
  Co  Co2  1  0.83632000  0.16368000  0.44733100  1.0
  Co  Co3  1  0.16368000  0.83632000  0.55266900  1.0
  Co  Co4  1  0.83632000  0.16368000  0.05266900  1.0
  Co  Co5  1  0.16368000  0.83632000  0.94733100  1.0
  As  As6  1  0.26983500  0.73016500  0.25000000  1.0
  As  As7  1  0.73016500  0.26983500  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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