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Ca2Re3

Alexandria ALEX

Alex-ID: agm010198060 · Space group: Immm (#71)

Basic Information

Formula
Ca2Re3
Alex-ID
agm010198060
Elements
2
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
110.35
ų
Cell a
6.0499
Å
Cell b
6.0499
Å
Cell c
6.0499
Å
α angle
140.74
°
β angle
126.84
°
γ angle
68.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Re3
Ca
2.00 · 40.0%
Re
3.00 · 60.0%

Energy & Stability

Energy above hull
0.3562
eV/atom
Formation energy
0.3562
eV/atom
Corrected total energy
-39.5676
eV
Raw total energy
-39.5676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4702
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_36_spg71

Decomposition

Re Ca

Computed at

2024-05-28 10:57:18.645904

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: agm010198060).

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 agm010198060
data_agm010198060
_cell_length_a     6.04991
_cell_length_b     6.04991
_cell_length_c     6.04991
_cell_angle_alpha  140.74124
_cell_angle_beta   126.83951
_cell_angle_gamma  68.04542
_cell_volume       110.34798
_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 0.29024 0.79024 0.50000 1.00000
  Ca2 Ca 0.70976 0.20976 0.50000 1.00000
  Re1 Re 0.26975 0.50000 0.76975 1.00000
  Re2 Re 0.73025 0.50000 0.23025 1.00000
  Re3 Re 0.00000 0.00000 0.00000 1.00000
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