NpSb3

Traditional Materials TRA

MP-ID: mp-977366 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

NpSb3

MP-ID

mp-977366

Elements

Sites

Density

9.3083

g/cm³

Volume

107.44

Å³

Cell a

6.2523

Cell b

6.2523

Cell c

6.2523

α Angle

138.20

β Angle

138.20

γ Angle

60.60

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 22)

2θ	d (Å)	I	hkl
16.42	5.3981	4.2	(1,1,-1)
21.55	4.1232	9.2	(1,0,0)
28.29	3.1547	2.4	(0,0,1)
31.95	2.8010	3.6	(2,1,-1)
32.88	2.7237	100.0	(1,1,0)
33.19	2.6990	24.4	(2,2,-2)
40.44	2.2307	28.5	(1,-1,1)
43.92	2.0616	1.6	(2,0,0)
44.16	2.0509	1.6	(2,2,-1)
46.27	1.9620	2.8	(1,0,1)
46.74	1.9436	1.4	(3,2,-2)
52.44	1.7450	2.0	(2,1,0)
53.28	1.7195	25.5	(3,1,-1)
58.52	1.5773	9.6	(0,0,2)
59.11	1.5630	18.6	(3,3,-2)
63.48	1.4654	1.2	(3,2,-1)
68.78	1.3650	23.7	(2,0,1)
68.96	1.3618	11.7	(2,2,0)
69.68	1.3495	2.9	(4,4,-4)
83.77	1.1547	7.1	(5,3,-3)
87.45	1.1153	3.2	(2,-2,2)
87.95	1.1102	12.8	(4,2,-1)

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Energy Properties

Formation Energy/atom

-0.29275

eV/atom

Energy/atom

-6.62645

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.4186

eV/atom

Volume/atom

26.86

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.8283

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.035630

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sb · 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

0.641

Family

Binary Alloy

Matrix Element

Sb · 0.750

Related Tasks

Related computation task IDs (5)

aaadmenz aaadwfwd aaaeskxc aaaevnyc aaafcigv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-977366

Reference Citation

The crystal structure and related material properties of NpSb3 were obtained from the Materials Project database (MP-ID: mp-977366, 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_NpSb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25229743
_cell_length_b   6.25229743
_cell_length_c   6.25229743
_cell_angle_alpha   138.19501573
_cell_angle_beta   138.19501573
_cell_angle_gamma   60.60445391
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NpSb3
_chemical_formula_sum   'Np1 Sb3'
_cell_volume   107.44259691
_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
  Sb  Sb1  1  0.75000000  0.25000000  0.50000000  1.0
  Sb  Sb2  1  0.25000000  0.75000000  0.50000000  1.0
  Sb  Sb3  1  0.50000000  0.50000000  0.00000000  1.0

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