LaFe2AsN

High-Entropy Materials HEA

MP-ID: mp-1078491 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

LaFe2AsN

MP-ID

mp-1078491

Elements

Sites

Density

7.5410

g/cm³

Volume

149.53

Å³

Cell a

5.8627

Cell b

5.8627

Cell c

7.1129

α Angle

90.00

β Angle

90.00

γ Angle

142.29

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
20.30	4.3747	1.1	(1,-1,1)
24.83	3.5857	14.5	(1,0,0)
25.04	3.5564	18.2	(0,0,2)
29.84	2.9941	12.0	(1,-1,2)
32.27	2.7741	8.6	(2,-2,0)
33.87	2.6468	46.3	(2,-1,0)
34.71	2.5845	46.4	(2,-2,1)
35.55	2.5251	100.0	(1,0,2)
36.21	2.4806	66.5	(2,-1,1)
41.27	2.1874	24.2	(2,-2,2)
41.41	2.1802	15.4	(1,-1,3)
45.88	1.9777	20.8	(1,0,3)
48.02	1.8945	31.3	(1,1,0)
49.27	1.8494	1.3	(3,-3,0)
49.28	1.8491	1.0	(3,-2,1)
50.65	1.8024	1.7	(2,-2,3)
51.03	1.7899	3.4	(3,-3,1)
51.38	1.7782	13.3	(0,0,4)
51.77	1.7660	25.4	(2,-1,3)
54.42	1.6861	14.5	(3,-2,2)
54.91	1.6721	4.9	(1,1,2)
56.05	1.6408	7.8	(3,-3,2)
57.57	1.6009	3.9	(2,0,2)
57.88	1.5931	8.9	(1,0,4)

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Energy Properties

Formation Energy/atom

-0.75520

eV/atom

Energy/atom

-7.73209

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.6599

eV/atom

Volume/atom

14.95

Å³

c/a Ratio

1.2132

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.5175

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.050270

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 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

0.4579

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.346%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6296

smaller = more stable mixing

VEC

5.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.874

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnbsc aaadsaue aaadxhjv aaaeubkp aaafxdjn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078491

Reference Citation

The crystal structure and related material properties of LaFe2AsN were obtained from the Materials Project database (MP-ID: mp-1078491, 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_LaFe2AsN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86269647
_cell_length_b   5.86269647
_cell_length_c   7.11287700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   142.29350336
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaFe2AsN
_chemical_formula_sum   'La2 Fe4 As2 N2'
_cell_volume   149.52695535
_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  0.54044300  0.45955700  0.25000000  1.0
  La  La1  1  0.45955700  0.54044300  0.75000000  1.0
  Fe  Fe2  1  0.83117400  0.16882600  0.44451300  1.0
  Fe  Fe3  1  0.16882600  0.83117400  0.55548700  1.0
  Fe  Fe4  1  0.83117400  0.16882600  0.05548700  1.0
  Fe  Fe5  1  0.16882600  0.83117400  0.94451300  1.0
  As  As6  1  0.26738100  0.73261900  0.25000000  1.0
  As  As7  1  0.73261900  0.26738100  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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