Nd2Fe2Se2O3

High-Entropy Materials HEA

MP-ID: mp-1078182 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Nd2Fe2Se2O3

MP-ID

mp-1078182

Elements

Sites

Density

6.3651

g/cm³

Volume

158.12

Å³

Cell a

9.8703

Cell b

9.8703

Cell c

9.8703

α Angle

156.06

β Angle

156.06

γ Angle

34.11

Space Group

I4/mmm

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
9.37	9.4363	5.3	(1,1,-1)
18.81	4.7182	1.2	(2,2,-2)
25.97	3.4311	35.3	(2,1,-1)
28.37	3.1454	5.2	(3,3,-3)
30.89	2.8945	27.5	(0,0,1)
32.26	2.7749	100.0	(3,2,-2)
32.35	2.7673	24.9	(1,1,0)
36.42	2.4672	24.5	(2,2,-1)
44.25	2.0467	39.1	(1,-1,1)
48.22	1.8873	9.0	(5,5,-5)
48.80	1.8663	7.3	(5,4,-4)
49.87	1.8287	20.7	(4,4,-3)
52.03	1.7577	11.0	(2,1,0)
53.41	1.7155	3.6	(4,2,-2)
55.81	1.6472	41.0	(3,2,-1)
58.31	1.5823	2.0	(6,5,-5)
58.37	1.5809	8.1	(5,5,-4)
64.37	1.4473	12.2	(0,0,2)
67.51	1.3875	12.8	(6,4,-4)
67.98	1.3791	5.5	(5,4,-3)
68.59	1.3683	2.6	(7,6,-6)
70.64	1.3335	2.2	(3,0,0)
71.80	1.3148	1.4	(3,3,-1)
73.10	1.2945	5.0	(1,-1,2)

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Energy Properties

Formation Energy/atom

-2.18167

eV/atom

Energy/atom

-7.54968

eV/atom

Energy above Hull

0.1449

eV/atom

Uncorrected Energy

-6.8193

eV/atom

Volume/atom

17.57

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9992

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.050590

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.333

Element Family

Metalloid-Nonmetal

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3689

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.3812

J/mol·K

Ω Parameter

7.8620

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.192%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8887

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.185

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9875

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnamt aaadszcz aaaecubf aaaeucmk aaafxcrj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078182

Reference Citation

The crystal structure and related material properties of Nd2Fe2Se2O3 were obtained from the Materials Project database (MP-ID: mp-1078182, 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_Nd2Fe2Se2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.87028896
_cell_length_b   9.87028896
_cell_length_c   9.87028896
_cell_angle_alpha   156.06428485
_cell_angle_beta   156.06428485
_cell_angle_gamma   34.10591339
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2Fe2Se2O3
_chemical_formula_sum   'Nd2 Fe2 Se2 O3'
_cell_volume   158.11941869
_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
  Nd  Nd0  1  0.31209800  0.31209800  0.00000000  1.0
  Nd  Nd1  1  0.68790200  0.68790200  0.00000000  1.0
  Fe  Fe2  1  0.50000000  0.00000000  0.50000000  1.0
  Fe  Fe3  1  0.00000000  0.50000000  0.50000000  1.0
  Se  Se4  1  0.90047700  0.90047700  0.00000000  1.0
  Se  Se5  1  0.09952300  0.09952300  0.00000000  1.0
  O  O6  1  0.25000000  0.75000000  0.50000000  1.0
  O  O7  1  0.75000000  0.25000000  0.50000000  1.0
  O  O8  1  0.50000000  0.50000000  0.00000000  1.0

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