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Ca3In2H

Alexandria ALEX

Alex-ID: agm007373486 · Space group: C2/c (#15)

Basic Information

Formula
Ca3In2H
Alex-ID
agm007373486
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
313.68
ų
Cell a
6.9090
Å
Cell b
6.9090
Å
Cell c
8.0900
Å
α angle
74.09
°
β angle
74.09
°
γ angle
58.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3In2H
Ca
6.00 · 50.0%
In
4.00 · 33.3%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1137
eV/atom
Formation energy
-0.3686
eV/atom
Corrected total energy
-33.9934
eV
Raw total energy
-33.9934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_7_spg15

Decomposition

Ca8In3 CaIn CaH2

Computed at

2024-03-16 07:53:50.138393

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: agm007373486).

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 agm007373486
data_agm007373486
_cell_length_a     6.90901
_cell_length_b     6.90901
_cell_length_c     8.08998
_cell_angle_alpha  74.08849
_cell_angle_beta   74.08849
_cell_angle_gamma  58.84690
_cell_volume       313.68286
_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 0.39972 0.60028 0.75000 1.00000
  Ca2 Ca 0.60028 0.39972 0.25000 1.00000
  Ca3 Ca 0.98803 0.77680 0.45526 1.00000
  Ca4 Ca 0.22320 0.01197 0.04474 1.00000
  Ca5 Ca 0.77680 0.98803 0.95526 1.00000
  Ca6 Ca 0.01197 0.22320 0.54474 1.00000
  In1 In 0.11629 0.49102 0.14822 1.00000
  In2 In 0.49102 0.11629 0.64822 1.00000
  In3 In 0.50898 0.88371 0.35178 1.00000
  In4 In 0.88371 0.50898 0.85178 1.00000
  H1 H 0.92169 0.07831 0.25000 1.00000
  H2 H 0.07831 0.92169 0.75000 1.00000
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