LaH3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1018144 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

LaH3

MP-ID

mp-1018144

Elements

Sites

Density

5.4466

g/cm³

Volume

43.27

Å³

Cell a

3.9407

Cell b

3.9407

Cell c

3.9407

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 9)

2θ	d (Å)	I	hkl
27.73	3.2176	100.0	(1,1,1)
32.12	2.7865	51.2	(1,1,0)
46.07	1.9703	40.3	(2,1,1)
54.62	1.6803	45.7	(2,2,1)
57.27	1.6088	13.2	(2,2,2)
67.19	1.3932	6.3	(2,2,0)
74.17	1.2785	18.3	(3,2,2)
76.43	1.2462	16.9	(3,2,1)
85.33	1.1376	13.3	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.68534

eV/atom

Energy/atom

-10.71287

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.7129

eV/atom

Volume/atom

10.82

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

82.577

GPa

G_VRH

27.554

GPa

Young's Modulus E

74.388

GPa

Poisson Ratio ν

0.350

Pugh Ratio K/G

2.997

Vickers Hardness Est.

0.853

GPa

Ductility

Brittle

Anisotropy

30.901

Lame λ

64.208

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 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

H · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

30.9010

Homogeneous Poisson ν

0.3500

Debye Temperature

342.8

Sound Velocity

2,528.8

m/s

Homogeneity

0.3500

Related Tasks

Related computation task IDs (5)

aaacirfq aaadrgxi aaaehixg aaaeuibl aaafijzr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018144

Reference Citation

The crystal structure and related material properties of LaH3 were obtained from the Materials Project database (MP-ID: mp-1018144, 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_LaH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94067703
_cell_length_b   3.94067703
_cell_length_c   3.94067703
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaH3
_chemical_formula_sum   'La1 H3'
_cell_volume   43.27105951
_cell_formula_units_Z   1
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  0.00000000  -0.00000000  -0.00000000  1.0
  H  H1  1  0.50000000  0.50000000  0.50000000  1.0
  H  H2  1  0.25000000  0.25000000  0.25000000  1.0
  H  H3  1  0.75000000  0.75000000  0.75000000  1.0

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