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CaRe2C

Alexandria ALEX

Alex-ID: agm002806533 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
CaRe2C
Alex-ID
agm002806533
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
165.64
ų
Cell a
5.3316
Å
Cell b
5.3316
Å
Cell c
6.9403
Å
α angle
67.41
°
β angle
67.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaRe2C
Re
4.00 · 50.0%
Ca
2.00 · 25.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0137
eV/atom
Formation energy
0.9845
eV/atom
Corrected total energy
-64.3682
eV
Raw total energy
-64.3682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0605
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_433_spg141

Decomposition

Ca2Re2C3 Ca Re

Computed at

2016-12-20 17:13:39

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: agm002806533).

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 agm002806533
data_agm002806533
_cell_length_a     5.33156
_cell_length_b     5.33156
_cell_length_c     6.94029
_cell_angle_alpha  67.41198
_cell_angle_beta   67.41198
_cell_angle_gamma  90.00000
_cell_volume       165.63788
_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
  Re1 Re 0.37503 0.12500 0.25000 1.00000
  Re2 Re 0.37497 0.62500 0.25000 1.00000
  Re3 Re 0.37500 0.62497 0.75000 1.00000
  Re4 Re 0.87500 0.62503 0.75000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.75000 0.25000 0.50000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.25000 0.75000 0.50000 1.00000
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