Nd3Al

Traditional Materials TRA

MP-ID: mp-1080098 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Nd3Al

MP-ID

mp-1080098

Elements

Sites

Density

6.4868

g/cm³

Volume

235.36

Å³

Cell a

7.1298

Cell b

7.1298

Cell c

5.3463

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

Yes

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
14.34	6.1746	1.4	(1,0,-1,0)
21.99	4.0418	44.1	(1,0,-1,1)
24.98	3.5649	12.5	(2,-1,-1,0)
28.92	3.0873	37.1	(2,0,-2,0)
33.52	2.6735	100.0	(2,0,-2,1)
33.52	2.6735	50.0	(2,-2,0,1)
33.52	2.6731	34.9	(0,0,0,2)
38.58	2.3338	7.9	(3,-1,-2,0)
38.58	2.3338	3.9	(3,-2,-1,0)
42.25	2.1389	3.1	(3,-1,-2,1)
42.26	2.1387	6.3	(2,-1,-1,2)
43.99	2.0582	3.6	(3,0,-3,0)
44.85	2.0209	22.3	(2,0,-2,2)
47.33	1.9208	6.5	(3,0,-3,1)
51.25	1.7824	27.4	(4,-2,-2,0)
52.02	1.7580	10.0	(3,-1,-2,2)
53.52	1.7122	4.1	(1,0,-1,3)
56.42	1.6309	4.2	(4,-1,-3,1)
56.42	1.6308	2.3	(3,0,-3,2)
56.42	1.6308	1.2	(3,-3,0,2)
59.92	1.5436	3.9	(4,0,-4,0)
59.93	1.5434	28.1	(2,0,-2,3)
62.64	1.4831	14.4	(4,0,-4,1)
62.64	1.4831	7.2	(4,-4,0,1)

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Energy Properties

Formation Energy/atom

-0.22904

eV/atom

Energy/atom

-23.97558

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.9756

eV/atom

Volume/atom

29.42

Å³

c/a Ratio

0.7499

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0040

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 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

0.721

Family

Binary Alloy

Matrix Element

Nd · 0.750

Related Tasks

Related computation task IDs (5)

aaadncwr aaadsymi aaaekwpb aaaerkop aaafcpsj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080098

Reference Citation

The crystal structure and related material properties of Nd3Al were obtained from the Materials Project database (MP-ID: mp-1080098, 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_Nd3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.12975981
_cell_length_b   7.12975981
_cell_length_c   5.34628340
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999374
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3Al
_chemical_formula_sum   'Nd6 Al2'
_cell_volume   235.35987995
_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
  Nd  Nd0  1  0.82101775  0.17898225  0.25000000  1.0
  Nd  Nd1  1  0.82101775  0.64203450  0.25000000  1.0
  Nd  Nd2  1  0.35796550  0.17898225  0.25000000  1.0
  Nd  Nd3  1  0.17898225  0.82101775  0.75000000  1.0
  Nd  Nd4  1  0.17898225  0.35796550  0.75000000  1.0
  Nd  Nd5  1  0.64203450  0.82101775  0.75000000  1.0
  Al  Al6  1  0.33333300  0.66666700  0.25000000  1.0
  Al  Al7  1  0.66666700  0.33333300  0.75000000  1.0

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