FeSeN

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1071360 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

FeSeN

MP-ID

mp-1071360

Elements

Sites

Density

5.5681

g/cm³

Volume

88.76

Å³

Cell a

3.5844

Cell b

3.5844

Cell c

6.9085

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
12.81	6.9085	73.1	(0,0,1)
28.05	3.1816	100.0	(1,0,1)
35.42	2.5345	4.7	(1,1,0)
36.11	2.4873	2.2	(1,0,2)
37.81	2.3795	26.5	(1,1,1)
44.33	2.0435	65.9	(1,1,2)
46.89	1.9374	18.0	(1,0,3)
50.95	1.7922	31.5	(2,0,0)
52.77	1.7348	8.1	(2,0,1)
53.02	1.7271	11.9	(0,0,4)
53.78	1.7044	22.8	(1,1,3)
59.17	1.5615	23.2	(2,1,1)
59.40	1.5559	3.3	(1,0,4)
67.83	1.3817	2.6	(0,0,5)
71.74	1.3156	10.2	(2,1,3)
73.45	1.2892	4.6	(1,0,5)
74.94	1.2673	9.3	(2,2,0)
76.41	1.2465	2.6	(2,2,1)
76.62	1.2436	14.9	(2,0,4)
81.81	1.1773	4.6	(3,0,1)
82.01	1.1749	2.6	(2,1,4)
87.14	1.1185	3.4	(3,1,1)
89.37	1.0963	1.4	(1,0,6)
89.58	1.0943	5.1	(2,0,5)

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Energy Properties

Formation Energy/atom

0.99158

eV/atom

Energy/atom

-5.77649

eV/atom

Energy above Hull

1.4310

eV/atom

Uncorrected Energy

-5.6562

eV/atom

Volume/atom

14.79

Å³

c/a Ratio

1.9274

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0940

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.046120

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.5408

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.804%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4969

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.333

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.355

Family

Fe-rich Multi-Component

Matrix Element

Fe · 0.333

Related Tasks

Related computation task IDs (5)

aaaciyyq aaadsuxp aaadxjpb aaaeumzk aaafbwjz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1071360

Reference Citation

The crystal structure and related material properties of FeSeN were obtained from the Materials Project database (MP-ID: mp-1071360, 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_FeSeN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.58438300
_cell_length_b   3.58438300
_cell_length_c   6.90850800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSeN
_chemical_formula_sum   'Fe2 Se2 N2'
_cell_volume   88.75913938
_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
  Fe  Fe0  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe1  1  0.50000000  0.50000000  0.00000000  1.0
  Se  Se2  1  0.00000000  0.50000000  0.77002000  1.0
  Se  Se3  1  0.50000000  0.00000000  0.22998000  1.0
  N  N4  1  0.50000000  0.00000000  0.48259200  1.0
  N  N5  1  0.00000000  0.50000000  0.51740800  1.0

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