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Ca3InH3

Alexandria ALEX

Alex-ID: agm006419656 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Ca3InH3
Alex-ID
agm006419656
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
264.83
ų
Cell a
6.4218
Å
Cell b
6.4218
Å
Cell c
6.4218
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3InH3
Ca
6.00 · 42.9%
In
2.00 · 14.3%
H
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1344
eV/atom
Formation energy
-0.4304
eV/atom
Corrected total energy
-43.0155
eV
Raw total energy
-43.0155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0561
Total magnetisation
0.9422
μB

Additional Information

Prototype ID

AB3C3_390_spg148

Decomposition

Ca8In3 CaIn CaH2

Computed at

2024-02-27 10:06:26

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: agm006419656).

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 agm006419656
data_agm006419656
_cell_length_a     6.42177
_cell_length_b     6.42177
_cell_length_c     6.42177
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       264.82786
_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
  Ca1 Ca 0.00000 0.25000 0.50000 1.00000
  Ca2 Ca 0.00000 0.75000 0.50000 1.00000
  Ca3 Ca 0.50000 0.00000 0.75000 1.00000
  Ca4 Ca 0.75000 0.50000 0.00000 1.00000
  Ca5 Ca 0.50000 0.00000 0.25000 1.00000
  Ca6 Ca 0.25000 0.50000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  H1 H 0.25000 0.00000 0.50000 1.00000
  H2 H 0.00000 0.50000 0.25000 1.00000
  H3 H 0.50000 0.75000 0.00000 1.00000
  H4 H 0.75000 0.00000 0.50000 1.00000
  H5 H 0.00000 0.50000 0.75000 1.00000
  H6 H 0.50000 0.25000 0.00000 1.00000
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