NpH3

Elasticity Data ELA

MP-ID: mp-977385 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

NpH3

MP-ID

mp-977385

Elements

Sites

Density

10.8586

g/cm³

Volume

36.71

Å³

Cell a

3.9490

Cell b

3.9490

Cell c

3.9490

α Angle

128.48

β Angle

128.48

γ Angle

75.85

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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 16)

2θ	d (Å)	I	hkl
28.66	3.1150	27.4	(1,1,-1)
29.72	3.0065	100.0	(1,0,-1)
37.04	2.4273	28.3	(1,-1,0)
47.49	1.9146	29.6	(2,0,-1)
51.43	1.7768	22.8	(2,1,-2)
53.38	1.7164	10.5	(1,-1,1)
59.34	1.5575	3.8	(2,2,-2)
61.71	1.5033	13.4	(2,0,-2)
62.29	1.4906	26.0	(2,-1,-1)
72.05	1.3108	8.6	(2,2,-3)
77.29	1.2345	14.2	(3,0,-2)
78.87	1.2137	3.4	(2,-2,0)
82.33	1.1712	6.1	(3,2,-3)
83.89	1.1534	6.0	(3,1,-3)
85.96	1.1309	5.6	(3,-1,-1)
86.47	1.1254	5.5	(2,-1,-2)

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Energy Properties

Formation Energy/atom

-0.57397

eV/atom

Energy/atom

-23.92136

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.9214

eV/atom

Volume/atom

9.18

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.108980

μB/Å³

Elastic Properties

K_VRH

95.250

GPa

G_VRH

58.630

GPa

Young's Modulus E

145.945

GPa

Poisson Ratio ν

0.245

Pugh Ratio K/G

1.625

Vickers Hardness Est.

9.269

GPa

Ductility

Ductile

Anisotropy

0.390

Lame λ

56.163

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3900

Homogeneous Poisson ν

0.2450

Homogeneity

0.2450

Related Tasks

Related computation task IDs (5)

aaadnqbd aaadumit aaaeljxt aaaettjs aaafsijm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-977385

Reference Citation

The crystal structure and related material properties of NpH3 were obtained from the Materials Project database (MP-ID: mp-977385, 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_NpH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94901944
_cell_length_b   3.94901944
_cell_length_c   3.94901944
_cell_angle_alpha   128.47662378
_cell_angle_beta   128.47662378
_cell_angle_gamma   75.85417859
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NpH3
_chemical_formula_sum   'Np1 H3'
_cell_volume   36.70527995
_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
  H  H1  1  0.75000200  0.25000100  0.50000100  1.0
  H  H2  1  0.25000100  0.75000200  0.50000100  1.0
  H  H3  1  0.50000000  0.50000000  0.00000000  1.0

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