LiAlH4

Elasticity Data ELA

MP-ID: mp-976291 · Space group: I4_1/a (#88)

Materials Project API

Basic Information

Formula

LiAlH4

MP-ID

mp-976291

Elements

Sites

Density

1.1784

g/cm³

Volume

106.97

Å³

Cell a

6.0474

Cell b

6.0474

Cell c

6.0474

α Angle

135.54

β Angle

135.54

γ Angle

64.69

Space Group

I4_1/a

Point Group

4/m

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

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
21.28	4.1762	78.0	(1,0,-1)
32.76	2.7335	100.0	(2,0,-1)
32.78	2.7322	26.5	(2,1,-2)
35.13	2.5545	16.9	(2,2,-2)
39.38	2.2879	22.5	(1,-1,1)
45.19	2.0065	17.9	(2,-1,-1)
48.81	1.8660	6.4	(3,2,-3)
52.14	1.7541	10.9	(3,0,-2)
53.79	1.7043	25.7	(3,1,-3)
56.92	1.6178	11.1	(2,-2,0)
61.47	1.5085	3.5	(2,-1,-2)
61.53	1.5070	15.7	(3,3,-4)
64.43	1.4460	6.7	(4,1,-3)
67.25	1.3922	23.9	(3,-1,-2)
67.26	1.3921	2.4	(3,0,-3)
67.33	1.3907	2.5	(4,3,-4)
68.67	1.3668	10.7	(4,0,-2)
74.25	1.2773	2.1	(4,4,-4)
75.49	1.2594	4.1	(3,-2,-1)
78.20	1.2223	2.0	(4,1,-4)
80.82	1.1892	3.6	(4,-1,-2)
80.89	1.1884	3.5	(5,2,-4)
84.74	1.1439	3.2	(2,-2,2)
87.46	1.1152	5.9	(5,3,-5)

Get direct link

Energy Properties

Formation Energy/atom

-0.20980

eV/atom

Energy/atom

-4.03301

eV/atom

Energy above Hull

0.0204

eV/atom

Uncorrected Energy

-3.3361

eV/atom

Volume/atom

8.91

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

3.960

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

24.716

GPa

G_VRH

16.290

GPa

Young's Modulus E

40.067

GPa

Poisson Ratio ν

0.230

Pugh Ratio K/G

1.517

Vickers Hardness Est.

3.283

GPa

Ductility

Ductile

Anisotropy

0.388

Lame λ

13.856

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.667

Element Family

Alkali-AlkEarth

Solute Fraction

0.333

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3880

Homogeneous Poisson ν

0.2300

Debye Temperature

613.7

Sound Velocity

4,118.2

m/s

Homogeneity

0.2300

Related Tasks

Related computation task IDs (2)

aaacdonh aaaefmlr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976291

Reference Citation

The crystal structure and related material properties of LiAlH4 were obtained from the Materials Project database (MP-ID: mp-976291, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_LiAlH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04741809
_cell_length_b   6.04741809
_cell_length_c   6.04741809
_cell_angle_alpha   135.54029871
_cell_angle_beta   135.54029871
_cell_angle_gamma   64.69184696
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAlH4
_chemical_formula_sum   'Li2 Al2 H8'
_cell_volume   106.97116329
_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
  Li  Li0  1  0.25000000  0.75000000  0.50000000  1.0
  Li  Li1  1  0.50000000  0.50000000  0.00000000  1.0
  Al  Al2  1  0.75000000  0.25000000  0.50000000  1.0
  Al  Al3  1  0.00000000  0.00000000  0.00000000  1.0
  H  H4  1  0.58044200  0.50764700  0.42003200  1.0
  H  H5  1  0.08761500  0.16041000  0.57996800  1.0
  H  H6  1  0.91041000  0.83044200  0.57279500  1.0
  H  H7  1  0.25764700  0.33761500  0.42720500  1.0
  H  H8  1  0.16955800  0.74235300  0.07996800  1.0
  H  H9  1  0.66238500  0.08959000  0.92003200  1.0
  H  H10  1  0.83959000  0.41955800  0.92720500  1.0
  H  H11  1  0.49235300  0.91238500  0.07279500  1.0

Get direct link