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Ca2Re

Alexandria ALEX

Alex-ID: agm005482056 · Space group: Cmcm (#63)

Basic Information

Formula
Ca2Re
Alex-ID
agm005482056
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
190.14
ų
Cell a
8.4111
Å
Cell b
8.4111
Å
Cell c
4.0030
Å
α angle
90.00
°
β angle
90.00
°
γ angle
137.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Re
Ca
4.00 · 66.7%
Re
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3963
eV/atom
Formation energy
0.3963
eV/atom
Corrected total energy
-30.5264
eV
Raw total energy
-30.5264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0345
eV
DOS at Fermi level
5.8334
Total magnetisation
-0.0026
μB

Additional Information

Prototype ID

AB2_1928_spg63

Decomposition

Re Ca

Computed at

2023-03-19 06:37:48.891820

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: agm005482056).

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 agm005482056
data_agm005482056
_cell_length_a     8.41110
_cell_length_b     8.41110
_cell_length_c     4.00304
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.82519
_cell_volume       190.13974
_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 0.89401 0.61150 0.75000 1.00000
  Ca2 Ca 0.10599 0.38850 0.25000 1.00000
  Ca3 Ca 0.61150 0.89401 0.75000 1.00000
  Ca4 Ca 0.38850 0.10599 0.25000 1.00000
  Re1 Re 0.11263 0.11263 0.75000 1.00000
  Re2 Re 0.88737 0.88737 0.25000 1.00000
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