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CaBeRe2Os

Alexandria ALEX

Alex-ID: agm001472016 · Space group: P4/mmm (#123)

Basic Information

Formula
CaBeRe2Os
Alex-ID
agm001472016
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
83.66
ų
Cell a
4.5031
Å
Cell b
4.1258
Å
Cell c
4.5031
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaBeRe2Os
Re
2.00 · 40.0%
Ca
1.00 · 20.0%
Os
1.00 · 20.0%
Be
1.00 · 20.0%

Energy & Stability

Energy above hull
3.3595
eV/atom
Formation energy
3.1849
eV/atom
Corrected total energy
-25.9298
eV
Raw total energy
-25.9298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6117
Total magnetisation
0.1984
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

Be2Re ReOs3 BeRe2 Ca

Computed at

2016-10-05 11:32:24

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: agm001472016).

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 agm001472016
data_agm001472016
_cell_length_a     4.50306
_cell_length_b     4.12582
_cell_length_c     4.50306
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       83.66174
_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 0.00000 0.00000 0.50000 1.00000
  Re2 Re 0.50000 0.00000 0.00000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Be1 Be 0.00000 0.50000 0.00000 1.00000
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