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CaRe2

Alexandria ALEX

Alex-ID: agm005482059 · Space group: I4/mcm (#140)

Basic Information

Formula
CaRe2
Alex-ID
agm005482059
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
116.71
ų
Cell a
5.4875
Å
Cell b
5.4875
Å
Cell c
5.4875
Å
α angle
100.96
°
β angle
100.96
°
γ angle
128.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaRe2
Ca
2.00 · 33.3%
Re
4.00 · 66.7%

Energy & Stability

Energy above hull
1.5611
eV/atom
Formation energy
1.5611
eV/atom
Corrected total energy
-44.4300
eV
Raw total energy
-44.4300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7031
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2_380_spg140

Decomposition

Re Ca

Computed at

2023-03-19 07:01:55.899655

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: agm005482059).

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 agm005482059
data_agm005482059
_cell_length_a     5.48747
_cell_length_b     5.48747
_cell_length_c     5.48747
_cell_angle_alpha  100.96305
_cell_angle_beta   100.96305
_cell_angle_gamma  128.29044
_cell_volume       116.71176
_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 0.25000 0.25000 0.00000 1.00000
  Ca2 Ca 0.75000 0.75000 0.00000 1.00000
  Re1 Re 0.61828 0.88172 0.50000 1.00000
  Re2 Re 0.38172 0.11828 0.50000 1.00000
  Re3 Re 0.88172 0.38172 0.26343 1.00000
  Re4 Re 0.11828 0.61828 0.73657 1.00000
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