NpSb3

Traditional Materials TRA

MP-ID: mp-977296 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

NpSb3

MP-ID

mp-977296

Elements

Sites

Density

9.4699

g/cm³

Volume

211.22

Å³

Cell a

6.4656

Cell b

6.4656

Cell c

5.8342

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
15.83	5.5994	6.6	(1,0,-1,0)
22.00	4.0398	8.8	(1,0,-1,1)
27.59	3.2328	4.4	(2,-1,-1,0)
30.65	2.9171	33.2	(0,0,0,2)
31.97	2.7997	22.2	(2,0,-2,0)
34.67	2.5871	2.1	(1,0,-1,2)
35.57	2.5241	100.0	(2,0,-2,1)
41.70	2.1658	3.2	(2,-1,-1,2)
44.87	2.0199	17.4	(2,0,-2,2)
45.60	1.9895	5.2	(3,-1,-2,1)
49.62	1.8371	1.2	(1,0,-1,3)
56.97	1.6164	16.9	(4,-2,-2,0)
57.72	1.5972	24.7	(2,0,-2,3)
58.73	1.5722	1.2	(3,0,-3,2)
61.82	1.5007	1.5	(4,-1,-3,1)
63.81	1.4586	4.1	(0,0,0,4)
65.14	1.4320	1.9	(3,-1,-2,3)
66.08	1.4139	21.6	(4,-2,-2,2)
66.83	1.3999	2.6	(4,0,-4,0)
68.99	1.3612	14.2	(4,0,-4,1)
73.16	1.2935	4.1	(2,0,-2,4)
75.30	1.2621	3.7	(4,0,-4,2)
81.95	1.1757	1.1	(5,-2,-3,2)
85.46	1.1361	8.2	(4,0,-4,3)

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Energy Properties

Formation Energy/atom

-0.06035

eV/atom

Energy/atom

-6.39405

eV/atom

Energy above Hull

0.2324

eV/atom

Uncorrected Energy

-6.2500

eV/atom

Volume/atom

26.40

Å³

c/a Ratio

0.9024

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0517

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000240

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

0.486

Family

Binary Alloy

Matrix Element

Sb · 0.750

Related Tasks

Related computation task IDs (5)

aaadbddu aaadpefl aaadvrkr aaaepzam aaafbgbe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-977296

Reference Citation

The crystal structure and related material properties of NpSb3 were obtained from the Materials Project database (MP-ID: mp-977296, 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_NpSb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46561402
_cell_length_b   6.46561402
_cell_length_c   5.83423900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000022
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NpSb3
_chemical_formula_sum   'Np2 Sb6'
_cell_volume   211.21968793
_cell_formula_units_Z   2
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  0.33333300  0.66666700  0.75000000  1.0
  Np  Np1  1  0.66666700  0.33333300  0.25000000  1.0
  Sb  Sb2  1  0.17295200  0.34590400  0.25000000  1.0
  Sb  Sb3  1  0.65409600  0.82704800  0.25000000  1.0
  Sb  Sb4  1  0.17295200  0.82704800  0.25000000  1.0
  Sb  Sb5  1  0.82704800  0.65409600  0.75000000  1.0
  Sb  Sb6  1  0.34590400  0.17295200  0.75000000  1.0
  Sb  Sb7  1  0.82704800  0.17295200  0.75000000  1.0

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