Pr3Al

Traditional Materials TRA

MP-ID: mp-1079266 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Pr3Al

MP-ID

mp-1079266

Elements

Sites

Density

6.1761

g/cm³

Volume

241.82

Å³

Cell a

7.1898

Cell b

7.1898

Cell c

5.4016

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
21.78	4.0802	29.7	(1,0,-1,1)
24.77	3.5949	8.1	(2,-1,-1,0)
28.67	3.1133	24.7	(2,0,-2,0)
33.17	2.7008	23.5	(0,0,0,2)
33.21	2.6973	100.0	(2,0,-2,1)
38.24	2.3534	5.5	(3,-1,-2,0)
38.24	2.3534	2.7	(3,-2,-1,0)
41.83	2.1593	4.1	(2,-1,-1,2)
41.87	2.1575	1.9	(3,-1,-2,1)
43.61	2.0755	2.4	(3,0,-3,0)
44.40	2.0401	14.9	(2,0,-2,2)
46.90	1.9374	4.7	(3,0,-3,1)
50.79	1.7975	6.0	(2,2,-4,0)
50.79	1.7975	12.1	(4,-2,-2,0)
51.51	1.7743	7.0	(3,-1,-2,2)
52.94	1.7297	2.8	(1,0,-1,3)
55.87	1.6457	2.4	(3,0,-3,2)
55.90	1.6449	2.7	(4,-1,-3,1)
59.29	1.5587	18.8	(2,0,-2,3)
59.37	1.5567	2.6	(4,0,-4,0)
62.02	1.4964	19.8	(4,-2,-2,2)
62.05	1.4958	9.5	(4,0,-4,1)
62.05	1.4958	4.8	(4,-4,0,1)
67.87	1.3810	6.3	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

-0.21267

eV/atom

Energy/atom

-23.94866

eV/atom

Energy above Hull

0.0079

eV/atom

Uncorrected Energy

-23.9487

eV/atom

Volume/atom

30.23

Å³

c/a Ratio

0.7513

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0908

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.004510

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pr · 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

0.716

Family

Binary Alloy

Matrix Element

Pr · 0.750

Related Tasks

Related computation task IDs (5)

aaadndna aaadszvx aaaempbq aaaeuamd aaafyigt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079266

Reference Citation

The crystal structure and related material properties of Pr3Al were obtained from the Materials Project database (MP-ID: mp-1079266, 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_Pr3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18984258
_cell_length_b   7.18984258
_cell_length_c   5.40161986
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999740
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr3Al
_chemical_formula_sum   'Pr6 Al2'
_cell_volume   241.82067193
_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
  Pr  Pr0  1  0.82045542  0.17954458  0.25000000  1.0
  Pr  Pr1  1  0.82045542  0.64091083  0.25000000  1.0
  Pr  Pr2  1  0.35908917  0.17954458  0.25000000  1.0
  Pr  Pr3  1  0.17954458  0.82045542  0.75000000  1.0
  Pr  Pr4  1  0.17954458  0.35908917  0.75000000  1.0
  Pr  Pr5  1  0.64091083  0.82045542  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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