Navigation

HEAS Data Platform · Materials Science Database

Cs2AlInH6

Elasticity Data ELA

MP-ID: mp-989535 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula
Cs2AlInH6
MP-ID
mp-989535
Elements
4
Sites
10
Density
3.9719
g/cm³
Volume
172.94
ų
Cell a
6.2537
Å
Cell b
6.2537
Å
Cell c
6.2537
Å
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
cF
Stability
Yes
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 20)
2θd (Å)Ihkl
17.37 5.1061 9.8 (1,1,1)
20.08 4.4220 8.9 (1,1,0)
28.55 3.1269 100.0 (2,1,1)
33.61 2.6666 6.6 (2,2,1)
35.15 2.5531 3.5 (2,2,2)
40.81 2.2110 19.5 (2,2,0)
44.66 2.0290 3.1 (3,2,2)
45.89 1.9776 4.3 (3,2,1)
50.56 1.8053 39.7 (3,3,2)
53.86 1.7020 2.1 (3,3,3)
59.09 1.5634 12.7 (4,2,2)
62.09 1.4949 2.1 (4,3,2)
63.07 1.4740 2.2 (4,3,3)
66.91 1.3984 17.3 (4,3,1)
70.65 1.3333 1.3 (4,4,2)
74.30 1.2765 4.3 (4,4,4)
77.00 1.2384 1.1 (5,3,3)
81.43 1.1818 20.1 (5,4,3)
84.06 1.1514 1.4 (5,4,4)
88.43 1.1055 2.1 (4,4,0)
Get direct link

Energy Properties

Formation Energy/atom
-0.17250
eV/atom
Energy/atom
-3.04167
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-2.9343
eV/atom
Volume/atom
17.29
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
0.611
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0014
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

KVRH
23.350
GPa
GVRH
15.191
GPa
Young's Modulus E
37.451
GPa
Poisson Ratio ν
0.233
Pugh Ratio K/G
1.537
Vickers Hardness Est.
2.940
GPa
Ductility
Ductile
Anisotropy
0.014
Lame λ
13.223
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 AU
0.0140
Homogeneous Poisson ν
0.2330
Debye Temperature
356.3
K
Sound Velocity
2,166.8
m/s
Homogeneity
0.2330

Related Tasks

Related computation task IDs (6)
aaadazfg aaadjpxr aaadoigz aaadvdyn aaaepjcp aaafbffp

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-989535
Reference Citation

The crystal structure and related material properties of Cs2AlInH6 were obtained from the Materials Project database (MP-ID: mp-989535, 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
Raw CIF Data 
# generated using pymatgen
data_Cs2AlInH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25371036
_cell_length_b   6.25371036
_cell_length_c   6.25371036
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2AlInH6
_chemical_formula_sum   'Cs2 Al1 In1 H6'
_cell_volume   172.94112925
_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
  Cs  Cs0  1  0.25000000  0.25000000  0.25000000  1.0
  Cs  Cs1  1  0.75000000  0.75000000  0.75000000  1.0
  Al  Al2  1  0.50000000  0.50000000  0.50000000  1.0
  In  In3  1  0.00000000  0.00000000  0.00000000  1.0
  H  H4  1  0.29640900  0.70359100  0.70359100  1.0
  H  H5  1  0.29640900  0.70359100  0.29640900  1.0
  H  H6  1  0.70359100  0.29640900  0.70359100  1.0
  H  H7  1  0.70359100  0.70359100  0.29640900  1.0
  H  H8  1  0.29640900  0.29640900  0.70359100  1.0
  H  H9  1  0.70359100  0.29640900  0.29640900  1.0
Get direct link