Np(FeGe)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-672953 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Np(FeGe)2

MP-ID

mp-672953

Elements

Sites

Density

10.6086

g/cm³

Volume

77.32

Å³

Cell a

5.5917

Cell b

5.5917

Cell c

5.5917

α Angle

138.04

β Angle

138.04

γ Angle

60.85

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
18.40	4.8218	10.3	(1,1,-1)
24.06	3.6983	35.8	(1,0,0)
31.60	2.8316	40.1	(0,0,1)
35.82	2.5068	100.0	(2,1,-1)
36.81	2.4417	90.4	(1,1,0)
37.30	2.4109	7.4	(2,2,-2)
45.29	2.0022	53.9	(1,-1,1)
49.28	1.8491	4.2	(2,0,0)
51.93	1.7607	10.0	(1,0,1)
52.67	1.7377	29.3	(3,2,-2)
57.32	1.6073	1.2	(3,3,-3)
59.05	1.5644	47.9	(2,1,0)
60.07	1.5403	7.4	(3,1,-1)
65.98	1.4158	17.2	(0,0,2)
66.94	1.3978	18.4	(3,3,-2)
69.15	1.3584	1.8	(1,1,1)
71.33	1.3222	2.1	(2,-1,1)
71.95	1.3124	23.4	(3,2,-1)
72.57	1.3027	1.4	(4,3,-3)
75.00	1.2663	7.5	(1,-1,2)
75.91	1.2534	2.2	(4,2,-2)
77.42	1.2328	11.0	(3,0,0)
78.02	1.2248	19.9	(2,0,1)
78.32	1.2208	3.4	(2,2,0)

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Energy Properties

Formation Energy/atom

-0.01193

eV/atom

Energy/atom

-7.83870

eV/atom

Energy above Hull

0.1454

eV/atom

Uncorrected Energy

-7.8387

eV/atom

Volume/atom

15.46

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

2.2443

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.627%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2380

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

5.436

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Fe-rich Multi-Component

Matrix Element

Fe · 0.400

Related Tasks

Related computation task IDs (5)

aaadmmwf aaadsxtq aaadynjw aaaeuotl aaafwwxq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672953

Reference Citation

The crystal structure and related material properties of Np(FeGe)2 were obtained from the Materials Project database (MP-ID: mp-672953, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Np(FeGe)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59173435
_cell_length_b   5.59173435
_cell_length_c   5.59173435
_cell_angle_alpha   138.03692751
_cell_angle_beta   138.03692751
_cell_angle_gamma   60.84644709
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Np(FeGe)2
_chemical_formula_sum   'Np1 Fe2 Ge2'
_cell_volume   77.31985645
_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
  Np  Np0  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe1  1  0.25000000  0.75000000  0.50000000  1.0
  Fe  Fe2  1  0.75000000  0.25000000  0.50000000  1.0
  Ge  Ge3  1  0.37076300  0.37076300  0.00000000  1.0
  Ge  Ge4  1  0.62923700  0.62923700  0.00000000  1.0

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