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CaRe

Alexandria ALEX

Alex-ID: agm005428126 · Space group: Imm2 (#44)

Basic Information

Formula
CaRe
Alex-ID
agm005428126
Elements
2
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
142.61
ų
Cell a
8.2553
Å
Cell b
8.2553
Å
Cell c
5.9710
Å
α angle
68.85
°
β angle
68.85
°
γ angle
22.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaRe
Ca
3.00 · 50.0%
Re
3.00 · 50.0%

Energy & Stability

Energy above hull
0.5456
eV/atom
Formation energy
0.5456
eV/atom
Corrected total energy
-40.0766
eV
Raw total energy
-40.0766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0553
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB_1795_spg8

Decomposition

Re Ca

Computed at

2023-03-22 16:56:02.708459

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: agm005428126).

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 agm005428126
data_agm005428126
_cell_length_a     8.25534
_cell_length_b     8.25534
_cell_length_c     5.97100
_cell_angle_alpha  68.85383
_cell_angle_beta   68.85383
_cell_angle_gamma  22.13850
_cell_volume       142.61336
_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 0.97684 0.97684 0.96788 1.00000
  Ca2 Ca 0.69450 0.69450 0.75007 1.00000
  Ca3 Ca 0.62043 0.62043 0.32397 1.00000
  Re1 Re 0.32394 0.32394 0.32955 1.00000
  Re2 Re 0.89354 0.89354 0.55076 1.00000
  Re3 Re 0.32408 0.32408 0.91111 1.00000
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