NpAs3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-977057 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

NpAs3

MP-ID

mp-977057

Elements

Sites

Density

9.6642

g/cm³

Volume

79.34

Å³

Cell a

5.6383

Cell b

5.6383

Cell c

5.6383

α Angle

138.01

β Angle

138.01

γ Angle

60.88

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
18.25	4.8610	14.5	(1,1,-1)
23.85	3.7308	31.4	(1,0,0)
31.31	2.8568	8.1	(0,0,1)
35.51	2.5279	11.8	(2,1,-1)
36.48	2.4629	100.0	(1,1,0)
36.99	2.4305	24.1	(2,2,-2)
44.87	2.0200	28.0	(1,-1,1)
48.82	1.8654	5.0	(2,0,0)
49.22	1.8512	4.9	(2,2,-1)
51.44	1.7764	8.7	(1,0,1)
52.21	1.7520	4.2	(3,2,-2)
58.49	1.5781	6.0	(2,1,0)
59.50	1.5535	24.3	(3,1,-1)
65.33	1.4284	9.2	(0,0,2)
66.32	1.4094	17.6	(3,3,-2)
68.46	1.3704	1.9	(1,1,1)
70.61	1.3340	1.7	(2,-1,1)
71.25	1.3236	3.4	(3,2,-1)
71.88	1.3134	1.7	(4,3,-3)
74.23	1.2776	1.5	(1,-1,2)
75.17	1.2640	1.5	(4,2,-2)
76.62	1.2436	1.4	(3,0,0)
77.21	1.2356	23.0	(2,0,1)
77.51	1.2315	11.4	(2,2,0)

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Energy Properties

Formation Energy/atom

-0.61220

eV/atom

Energy/atom

-32.39890

eV/atom

Energy above Hull

0.0909

eV/atom

Uncorrected Energy

-7.0646

eV/atom

Volume/atom

19.84

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.2869

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.041430

μB/Å³

Elastic Properties

K_VRH

99.455

GPa

G_VRH

30.199

GPa

Young's Modulus E

82.270

GPa

Poisson Ratio ν

0.362

Pugh Ratio K/G

3.293

Vickers Hardness Est.

0.641

GPa

Ductility

Brittle

Anisotropy

5.206

Lame λ

79.322

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

As · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.581

Family

Binary Alloy

Matrix Element

As · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

5.2060

Homogeneous Poisson ν

0.3620

Homogeneity

0.3620

Related Tasks

Related computation task IDs (5)

aaadobiq aaadutsp aaadxnpz aaaeslmj aaafbqyr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-977057

Reference Citation

The crystal structure and related material properties of NpAs3 were obtained from the Materials Project database (MP-ID: mp-977057, 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_NpAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63828229
_cell_length_b   5.63828229
_cell_length_c   5.63828229
_cell_angle_alpha   138.01183518
_cell_angle_beta   138.01183518
_cell_angle_gamma   60.88487293
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NpAs3
_chemical_formula_sum   'Np1 As3'
_cell_volume   79.34181544
_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
  As  As1  1  0.75000000  0.25000000  0.50000000  1.0
  As  As2  1  0.25000000  0.75000000  0.50000000  1.0
  As  As3  1  0.50000000  0.50000000  0.00000000  1.0

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