NpAl3

Traditional Materials TRA

MP-ID: mp-977216 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

NpAl3

MP-ID

mp-977216

Elements

Sites

Density

6.8075

g/cm³

Volume

155.11

Å³

Cell a

6.1728

Cell b

6.1728

Cell c

4.7006

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
16.58	5.3458	34.7	(1,0,-1,0)
25.23	3.5300	100.0	(1,0,-1,1)
28.93	3.0864	46.2	(2,-1,-1,0)
33.53	2.6729	18.2	(2,0,-2,0)
38.30	2.3503	17.2	(0,0,0,2)
38.76	2.3235	73.8	(2,0,-2,1)
41.99	2.1516	7.4	(1,0,-1,2)
44.86	2.0205	9.4	(3,-1,-2,0)
48.70	1.8699	23.2	(2,-1,-1,2)
49.08	1.8563	30.7	(3,-1,-2,1)
51.27	1.7819	9.7	(3,0,-3,0)
51.80	1.7650	10.8	(2,0,-2,2)
59.94	1.5432	13.6	(4,-2,-2,0)
60.42	1.5322	8.0	(3,-1,-2,2)
61.69	1.5036	9.0	(1,0,-1,3)
62.66	1.4827	2.5	(4,-1,-3,0)
65.77	1.4200	6.3	(3,0,-3,2)
65.77	1.4200	3.1	(3,-3,0,2)
66.08	1.4140	5.2	(3,1,-4,1)
66.08	1.4140	10.4	(4,-1,-3,1)
69.54	1.3517	13.6	(2,0,-2,3)
70.46	1.3364	1.4	(4,0,-4,0)
73.40	1.2900	15.1	(4,-2,-2,2)
73.70	1.2855	11.0	(4,0,-4,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.33973

eV/atom

Energy/atom

-26.14485

eV/atom

Energy above Hull

0.0184

eV/atom

Uncorrected Energy

-6.1455

eV/atom

Volume/atom

19.39

Å³

c/a Ratio

0.7615

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9468

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.051230

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 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

0.794

Family

Al-based Alloy

Matrix Element

Al · 0.750

Related Tasks

Related computation task IDs (5)

aaadoeqx aaadvrsy aaaecyby aaaeptws aaafbcku

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-977216

Reference Citation

The crystal structure and related material properties of NpAl3 were obtained from the Materials Project database (MP-ID: mp-977216, 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_NpAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17274973
_cell_length_b   6.17274973
_cell_length_c   4.70062400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999711
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NpAl3
_chemical_formula_sum   'Np2 Al6'
_cell_volume   155.11132093
_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
  Al  Al2  1  0.15372300  0.30744700  0.25000000  1.0
  Al  Al3  1  0.69255300  0.84627700  0.25000000  1.0
  Al  Al4  1  0.15372300  0.84627700  0.25000000  1.0
  Al  Al5  1  0.84627700  0.69255300  0.75000000  1.0
  Al  Al6  1  0.30744700  0.15372300  0.75000000  1.0
  Al  Al7  1  0.84627700  0.15372300  0.75000000  1.0

Get direct link