LaU3

Traditional Materials TRA

MP-ID: mp-1185171 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

LaU3

MP-ID

mp-1185171

Elements

Sites

Density

14.9233

g/cm³

Volume

189.83

Å³

Cell a

6.3046

Cell b

6.3046

Cell c

5.5146

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
16.23	5.4599	10.8	(1,0,-1,0)
32.47	2.7573	32.6	(0,0,0,2)
32.81	2.7300	14.8	(2,0,-2,0)
32.81	2.7300	7.4	(2,-2,0,0)
36.51	2.4613	3.2	(1,0,-1,2)
36.73	2.4466	100.0	(2,0,-2,1)
43.87	2.0637	1.4	(3,-1,-2,0)
46.83	1.9400	16.8	(2,0,-2,2)
47.02	1.9328	1.7	(2,1,-3,1)
47.02	1.9328	3.4	(3,-1,-2,1)
52.98	1.7283	3.2	(3,0,-3,1)
52.98	1.7283	1.6	(3,-3,0,1)
55.63	1.6522	1.4	(3,-1,-2,2)
58.57	1.5762	15.6	(4,-2,-2,0)
60.74	1.5248	24.0	(2,0,-2,3)
68.00	1.3787	4.1	(0,0,0,4)
68.34	1.3726	1.2	(3,-1,-2,3)
68.58	1.3684	19.9	(4,-2,-2,2)
68.77	1.3650	1.6	(4,0,-4,0)
71.16	1.3250	8.3	(4,0,-4,1)
71.16	1.3250	4.1	(4,-4,0,1)
73.18	1.2933	2.0	(3,0,-3,3)
75.97	1.2526	1.0	(3,2,-5,0)
75.97	1.2526	1.0	(5,-2,-3,0)

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Energy Properties

Formation Energy/atom

0.55980

eV/atom

Energy/atom

-66.83292

eV/atom

Energy above Hull

0.5598

eV/atom

Uncorrected Energy

-9.1428

eV/atom

Volume/atom

23.73

Å³

c/a Ratio

0.8747

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0644

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.031950

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

U · 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

0.521

Family

Binary Alloy

Matrix Element

U · 0.750

Related Tasks

Related computation task IDs (2)

aaadbwas aaadvulo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1185171

Reference Citation

The crystal structure and related material properties of LaU3 were obtained from the Materials Project database (MP-ID: mp-1185171, 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_LaU3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.30459711
_cell_length_b   6.30459711
_cell_length_c   5.51458800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999065
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaU3
_chemical_formula_sum   'La2 U6'
_cell_volume   189.82719093
_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
  La  La0  1  0.33333300  0.66666700  0.75000000  1.0
  La  La1  1  0.66666700  0.33333300  0.25000000  1.0
  U  U2  1  0.15141600  0.30283100  0.25000000  1.0
  U  U3  1  0.69716900  0.84858400  0.25000000  1.0
  U  U4  1  0.15141600  0.84858400  0.25000000  1.0
  U  U5  1  0.84858400  0.69716900  0.75000000  1.0
  U  U6  1  0.30283100  0.15141600  0.75000000  1.0
  U  U7  1  0.84858400  0.15141600  0.75000000  1.0

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