BaLiH3

Elasticity Data ELA

MP-ID: mp-632808 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

BaLiH3

MP-ID

mp-632808

Elements

Sites

Density

1.8814

g/cm³

Volume

130.00

Å³

Cell a

5.0658

Cell b

5.0658

Cell c

5.0658

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 19)

2θ	d (Å)	I	hkl
17.51	5.0658	100.0	(1,0,0)
24.86	3.5821	96.8	(1,1,0)
30.57	2.9247	30.9	(1,1,1)
35.44	2.5329	20.9	(2,0,0)
39.79	2.2655	49.6	(2,1,0)
43.77	2.0681	42.4	(2,1,1)
50.99	1.7910	14.3	(2,2,0)
54.33	1.6886	24.6	(2,2,1)
57.53	1.6019	19.0	(3,1,0)
60.63	1.5274	13.5	(3,1,1)
63.63	1.4624	4.9	(2,2,2)
66.56	1.4050	10.8	(3,2,0)
69.42	1.3539	21.9	(3,2,1)
75.00	1.2665	2.3	(4,0,0)
77.73	1.2286	14.0	(3,2,2)
80.43	1.1940	11.0	(3,3,0)
83.11	1.1622	5.8	(3,3,1)
85.78	1.1327	6.5	(4,2,0)
88.44	1.1055	10.5	(4,2,1)

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Energy Properties

Formation Energy/atom

0.01110

eV/atom

Energy/atom

-2.79158

eV/atom

Energy above Hull

0.6206

eV/atom

Uncorrected Energy

-2.6842

eV/atom

Volume/atom

26.00

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

1.199

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

16.673

GPa

G_VRH

6.439

GPa

Young's Modulus E

17.114

GPa

Poisson Ratio ν

0.329

Pugh Ratio K/G

2.589

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

5.615

Lame λ

12.380

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.600

Element Family

Alkali-AlkEarth

Solute Fraction

0.400

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

5.6150

Homogeneous Poisson ν

0.3290

Debye Temperature

577.0

Sound Velocity

2,074.1

m/s

Homogeneity

0.3290

Related Tasks

Related computation task IDs (3)

aaabpfcp aaadsrxf aaafaiiz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-632808

Reference Citation

The crystal structure and related material properties of BaLiH3 were obtained from the Materials Project database (MP-ID: mp-632808, 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_BaLiH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06578600
_cell_length_b   5.06578600
_cell_length_c   5.06578600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLiH3
_chemical_formula_sum   'Ba1 Li1 H3'
_cell_volume   129.99915168
_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
  Ba  Ba0  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li1  1  0.00000000  0.00000000  0.00000000  1.0
  H  H2  1  0.00000000  0.50000000  0.50000000  1.0
  H  H3  1  0.50000000  0.50000000  0.00000000  1.0
  H  H4  1  0.50000000  0.00000000  0.50000000  1.0

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