NpSeO

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-1018828 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

NpSeO

MP-ID

mp-1018828

Elements

Sites

Density

10.4474

g/cm³

Volume

105.52

Å³

Cell a

3.9000

Cell b

3.9000

Cell c

6.9380

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
12.76	6.9380	19.3	(0,0,1)
25.68	3.4690	21.3	(0,0,2)
26.21	3.3997	43.7	(1,0,1)
26.21	3.3997	43.7	(0,1,1)
32.47	2.7577	100.0	(1,1,0)
34.61	2.5920	63.6	(1,0,2)
34.61	2.5920	63.6	(0,1,2)
35.01	2.5627	1.5	(1,1,1)
38.94	2.3127	7.0	(0,0,3)
41.85	2.1587	36.6	(1,1,2)
45.60	1.9892	5.1	(1,0,3)
45.60	1.9892	5.1	(0,1,3)
46.58	1.9500	22.9	(2,0,0)
46.58	1.9500	22.9	(0,2,0)
48.49	1.8773	1.4	(2,0,1)
48.49	1.8773	1.4	(0,2,1)
51.58	1.7720	19.2	(1,1,3)
52.78	1.7345	1.4	(0,0,4)
53.94	1.6998	6.2	(2,0,2)
53.94	1.6998	6.2	(0,2,2)
54.23	1.6915	12.9	(2,1,1)
54.23	1.6915	12.9	(1,2,1)
58.21	1.5848	14.2	(1,0,4)
58.21	1.5848	14.2	(0,1,4)

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Energy Properties

Formation Energy/atom

-2.41014

eV/atom

Energy/atom

-9.54069

eV/atom

Energy above Hull

0.0895

eV/atom

Uncorrected Energy

-37.1378

eV/atom

Volume/atom

17.59

Å³

c/a Ratio

1.7790

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9998

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.056860

μB/Å³

Elastic Properties

K_VRH

104.067

GPa

G_VRH

116.903

GPa

Young's Modulus E

255.164

GPa

Poisson Ratio ν

0.091

Pugh Ratio K/G

0.890

Vickers Hardness Est.

34.137

GPa

Ductility

Ductile

Anisotropy

-3.754

Lame λ

26.132

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Np · 0.333

Element Family

Actinide

Solute Fraction

0.667

Interstitial Fraction

0.000

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.254%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8521

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-3.7540

Homogeneous Poisson ν

0.0910

Homogeneity

0.0910

Related Tasks

Related computation task IDs (5)

aaadmkcy aaadrexy aaaekvlb aaaeuqmw aaafwwrn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018828

Reference Citation

The crystal structure and related material properties of NpSeO were obtained from the Materials Project database (MP-ID: mp-1018828, 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_NpSeO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89997047
_cell_length_b   3.89996727
_cell_length_c   6.93797366
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NpSeO
_chemical_formula_sum   'Np2 Se2 O2'
_cell_volume   105.52489474
_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
  Np  Np0  1  0.75000000  0.75000000  0.81882516  1.0
  Np  Np1  1  0.25000000  0.25000000  0.18122261  1.0
  Se  Se2  1  0.75000000  0.75000000  0.36404458  1.0
  Se  Se3  1  0.25000000  0.25000000  0.63600126  1.0
  O  O4  1  0.75000000  0.25000000  -0.00004630  1.0
  O  O5  1  0.25000000  0.75000000  -0.00004630  1.0

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