NpGa5Co

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025325 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

NpGa5Co

MP-ID

mp-1025325

Elements

Sites

Density

8.8894

g/cm³

Volume

120.40

Å³

Cell a

4.1909

Cell b

4.2108

Cell c

6.8229

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/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
12.98	6.8229	18.0	(0,0,1)
21.10	4.2108	18.9	(0,1,0)
21.20	4.1909	18.7	(1,0,0)
24.85	3.5833	4.4	(0,1,1)
24.93	3.5710	4.5	(1,0,1)
26.12	3.4114	5.8	(0,0,2)
30.08	2.9704	1.7	(1,1,0)
32.89	2.7235	65.8	(1,1,1)
33.82	2.6507	11.8	(0,1,2)
33.88	2.6457	11.6	(1,0,2)
39.63	2.2743	20.9	(0,0,3)
40.26	2.2402	100.0	(1,1,2)
42.96	2.1054	27.4	(0,2,0)
43.17	2.0954	27.0	(2,0,0)
45.06	2.0118	2.0	(0,2,1)
45.27	2.0031	1.9	(2,0,1)
45.32	2.0011	1.1	(0,1,3)
45.37	1.9989	1.0	(1,0,3)
48.38	1.8813	4.4	(1,2,0)
48.53	1.8760	4.3	(2,1,0)
50.31	1.8136	1.6	(1,2,1)
50.45	1.8089	1.6	(2,1,1)
50.97	1.7917	2.0	(0,2,2)
51.16	1.7855	2.0	(2,0,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.21710

eV/atom

Energy/atom

-5.24876

eV/atom

Energy above Hull

0.0080

eV/atom

Uncorrected Energy

-22.3179

eV/atom

Volume/atom

17.20

Å³

c/a Ratio

1.6280

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.6678

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.030460

μB/Å³

Elastic Properties

K_VRH

100.231

GPa

G_VRH

72.274

GPa

Young's Modulus E

174.806

GPa

Poisson Ratio ν

0.209

Pugh Ratio K/G

1.387

Vickers Hardness Est.

13.687

GPa

Ductility

Ductile

Anisotropy

0.039

Lame λ

52.048

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.714

Element Family

PostTransition-Noble

Solute Fraction

0.286

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7963

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6205

J/mol·K

Ω Parameter

7.0756

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.757%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1633

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.560

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.611

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.714

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0390

Homogeneous Poisson ν

0.2090

Debye Temperature

423.3

Sound Velocity

3,151.1

m/s

Homogeneity

0.2090

Related Tasks

Related computation task IDs (5)

aaadolfs aaadubvm aaaelxnk aaaeprwj aaafbbed

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025325

Reference Citation

The crystal structure and related material properties of NpGa5Co were obtained from the Materials Project database (MP-ID: mp-1025325, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_NpGa5Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.19087318
_cell_length_b   4.21076978
_cell_length_c   6.82286586
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NpGa5Co
_chemical_formula_sum   'Np1 Ga5 Co1'
_cell_volume   120.40176385
_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
  Ga  Ga1  1  0.00000000  0.50000000  0.31207913  1.0
  Ga  Ga2  1  0.00000000  0.50000000  0.68792087  1.0
  Ga  Ga3  1  0.50000000  -0.00000000  0.31262382  1.0
  Ga  Ga4  1  0.50000000  -0.00000000  0.68737618  1.0
  Ga  Ga5  1  0.50000000  0.50000000  -0.00000000  1.0
  Co  Co6  1  0.00000000  -0.00000000  0.50000000  1.0

Get direct link