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Ca(ReO4)2

Alexandria ALEX

Alex-ID: agm080886768 · Space group: R3m (#160)

Basic Information

Formula
Ca(ReO4)2
Alex-ID
agm080886768
Elements
3
Sites
11
Space group
R3m (#160)
Crystal system
trigonal
Volume
236.36
ų
Cell a
6.7078
Å
Cell b
7.1949
Å
Cell c
6.7062
Å
α angle
62.26
°
β angle
59.99
°
γ angle
62.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(ReO4)2
Ca
1.00 · 9.1%
Re
2.00 · 18.2%
O
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.5032
eV/atom
Corrected total energy
-94.0995
eV
Raw total energy
-88.4812
eV

Electronic Structure

Indirect band gap
4.1100
eV
Direct band gap
4.1240
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_424_spg12

Decomposition

Ca(ReO4)2

Computed at

2025-03-12 12:34:31

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: agm080886768).

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 agm080886768
data_agm080886768
_cell_length_a     6.70785
_cell_length_b     7.19493
_cell_length_c     6.70624
_cell_angle_alpha  62.26158
_cell_angle_beta   59.99399
_cell_angle_gamma  62.25757
_cell_volume       236.35830
_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 0.49721 0.32643 0.58794 1.00000
  Re1 Re 0.17095 0.30536 0.26160 1.00000
  Re2 Re 0.72902 0.63112 0.82027 1.00000
  O1 O 0.61561 0.53576 0.13808 1.00000
  O2 O 0.63352 0.91812 0.72396 1.00000
  O3 O 0.62059 0.53441 0.70760 1.00000
  O4 O 0.04671 0.53509 0.71170 1.00000
  O5 O 0.34964 0.20753 0.00919 1.00000
  O6 O 0.34215 0.20790 0.44038 1.00000
  O7 O 0.07638 0.59022 0.16648 1.00000
  O8 O 0.91824 0.20805 0.43279 1.00000
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