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Ca4InO8

Alexandria ALEX

Alex-ID: agm097520751 · Space group: P1 (#1)

Basic Information

Formula
Ca4InO8
Alex-ID
agm097520751
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
201.68
ų
Cell a
3.8016
Å
Cell b
6.4549
Å
Cell c
8.7882
Å
α angle
69.31
°
β angle
88.55
°
γ angle
89.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4InO8
Ca
4.00 · 30.8%
In
1.00 · 7.7%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0944
eV/atom
Formation energy
-2.4428
eV/atom
Corrected total energy
-82.2003
eV
Raw total energy
-76.5819
eV

Electronic Structure

Indirect band gap
0.2478
eV
Direct band gap
0.3330
eV
DOS at Fermi level
0.5006
Total magnetisation
-1.0252
μB

Additional Information

Prototype ID

AB4C8_2027_spg1

Decomposition

CaO8 CaIn2O4 CaO

Computed at

2025-06-17 21:27:29

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: agm097520751).

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 agm097520751
data_agm097520751
_cell_length_a     3.80158
_cell_length_b     6.45490
_cell_length_c     8.78823
_cell_angle_alpha  69.31417
_cell_angle_beta   88.55440
_cell_angle_gamma  89.08737
_cell_volume       201.67974
_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 0.05004 0.76679 0.22753 1.00000
  Ca2 Ca 0.08091 0.42979 0.68361 1.00000
  Ca3 Ca 0.55354 0.33510 0.10343 1.00000
  Ca4 Ca 0.03817 0.06842 0.46162 1.00000
  In1 In 0.56704 0.99167 0.86445 1.00000
  O1 O 0.55089 0.30555 0.39827 1.00000
  O2 O 0.56195 0.72428 0.07892 1.00000
  O3 O 0.76322 0.72830 0.49514 1.00000
  O4 O 0.05228 0.13234 0.18675 1.00000
  O5 O 0.07253 0.02019 0.74175 1.00000
  O6 O 0.24320 0.42179 0.41679 1.00000
  O7 O 0.56939 0.32794 0.84070 1.00000
  O8 O 0.39683 0.74784 0.50103 1.00000
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