Navigation

HEAS Data Platform · Materials Science Database

Ca2InH7

Alexandria ALEX

Alex-ID: agm006206804 · Space group: R-3m (#166)

Basic Information

Formula
Ca2InH7
Alex-ID
agm006206804
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
145.68
ų
Cell a
5.2598
Å
Cell b
5.2600
Å
Cell c
6.8006
Å
α angle
112.82
°
β angle
67.18
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2InH7
H
7.00 · 70.0%
Ca
2.00 · 20.0%
In
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2360
eV/atom
Formation energy
-0.1829
eV/atom
Corrected total energy
-31.2813
eV
Raw total energy
-31.2813
eV

Electronic Structure

Indirect band gap
2.1068
eV
Direct band gap
2.6116
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

CaH10 In CaH2

Computed at

2023-12-16 01:46:54

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006206804).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006206804
data_agm006206804
_cell_length_a     5.25978
_cell_length_b     5.26001
_cell_length_c     6.80056
_cell_angle_alpha  112.82095
_cell_angle_beta   67.17775
_cell_angle_gamma  120.00747
_cell_volume       145.67593
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  H1 H 0.10054 0.77468 0.16246 1.00000
  H2 H 0.84642 0.93704 0.83109 1.00000
  H3 H 0.39216 0.48304 0.83143 1.00000
  H4 H 0.10013 0.22827 0.16145 1.00000
  H5 H 0.47330 0.85542 0.49674 1.00000
  H6 H 0.55417 0.22803 0.16221 1.00000
  H7 H 0.84622 0.48329 0.83231 1.00000
  Ca1 Ca 0.36072 0.96805 0.83492 1.00000
  Ca2 Ca 0.58563 0.74371 0.15856 1.00000
  In1 In 0.97311 0.35586 0.99700 1.00000
Get direct link