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CaReIO4

Alexandria ALEX

Alex-ID: agm064686757 · Space group: C2/m (#12)

Basic Information

Formula
CaReIO4
Alex-ID
agm064686757
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.00
ų
Cell a
5.9157
Å
Cell b
7.2359
Å
Cell c
9.4858
Å
α angle
104.86
°
β angle
90.08
°
γ angle
113.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaReIO4
Ca
2.00 · 14.3%
Re
2.00 · 14.3%
I
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3402
eV/atom
Corrected total energy
-104.4275
eV
Raw total energy
-98.8091
eV

Electronic Structure

Indirect band gap
1.9530
eV
Direct band gap
2.0600
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_538_spg12

Decomposition

CaReIO4

Computed at

2024-12-29 01:02:21

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: agm064686757).

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 agm064686757
data_agm064686757
_cell_length_a     5.91567
_cell_length_b     7.23589
_cell_length_c     9.48578
_cell_angle_alpha  104.86273
_cell_angle_beta   90.08476
_cell_angle_gamma  113.97934
_cell_volume       356.00423
_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 0.70980 0.91937 0.78735 1.00000
  Ca2 Ca 0.29020 0.08063 0.21265 1.00000
  Re1 Re 0.38396 0.27132 0.66676 1.00000
  Re2 Re 0.61604 0.72868 0.33324 1.00000
  I1 I 0.85729 0.21531 0.11375 1.00000
  I2 I 0.14271 0.78469 0.88625 1.00000
  O1 O 0.64284 0.77668 0.52490 1.00000
  O2 O 0.35716 0.22332 0.47510 1.00000
  O3 O 0.47812 0.45671 0.24886 1.00000
  O4 O 0.43297 0.84404 0.28060 1.00000
  O5 O 0.08811 0.15954 0.72229 1.00000
  O6 O 0.91189 0.84046 0.27771 1.00000
  O7 O 0.56703 0.15596 0.71940 1.00000
  O8 O 0.52188 0.54329 0.75114 1.00000
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