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Ca2RuSe

Alexandria ALEX

Alex-ID: agm002810717 · Space group: I-42d (#122)

Basic Information

Formula
Ca2RuSe
Alex-ID
agm002810717
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
184.21
ų
Cell a
7.7355
Å
Cell b
7.7355
Å
Cell c
6.2767
Å
α angle
51.96
°
β angle
51.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2RuSe
Ru
2.00 · 25.0%
Ca
4.00 · 50.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8675
eV/atom
Formation energy
-0.1458
eV/atom
Corrected total energy
-34.7073
eV
Raw total energy
-34.7073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0225
eV
DOS at Fermi level
3.7781
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Ca Ru CaSe

Computed at

2016-11-01 23:43:32

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: agm002810717).

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 agm002810717
data_agm002810717
_cell_length_a     7.73554
_cell_length_b     7.73554
_cell_length_c     6.27666
_cell_angle_alpha  51.95977
_cell_angle_beta   51.95977
_cell_angle_gamma  90.00000
_cell_volume       184.21314
_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
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.75000 0.25000 0.50000 1.00000
  Ca1 Ca 0.63747 0.12500 0.25000 1.00000
  Ca2 Ca 0.11253 0.62500 0.25000 1.00000
  Ca3 Ca 0.37500 0.36253 0.75000 1.00000
  Ca4 Ca 0.87500 0.88747 0.75000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
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