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CaBeRu2

Alexandria ALEX

Alex-ID: agm002800529 · Space group: I-42d (#122)

Basic Information

Formula
CaBeRu2
Alex-ID
agm002800529
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
164.73
ų
Cell a
4.5189
Å
Cell b
4.5189
Å
Cell c
8.6769
Å
α angle
74.91
°
β angle
74.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaBeRu2
Ru
4.00 · 50.0%
Ca
2.00 · 25.0%
Be
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7002
eV/atom
Formation energy
0.5280
eV/atom
Corrected total energy
-44.3360
eV
Raw total energy
-44.3359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0284
eV
DOS at Fermi level
9.0866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Be3Ru2 Ca Ru

Computed at

2016-12-19 14:46:55

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: agm002800529).

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 agm002800529
data_agm002800529
_cell_length_a     4.51890
_cell_length_b     4.51890
_cell_length_c     8.67690
_cell_angle_alpha  74.90629
_cell_angle_beta   74.90629
_cell_angle_gamma  90.00000
_cell_volume       164.73453
_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 0.32092 0.12500 0.25000 1.00000
  Ru2 Ru 0.42908 0.62500 0.25000 1.00000
  Ru3 Ru 0.37500 0.67908 0.75000 1.00000
  Ru4 Ru 0.87500 0.57092 0.75000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.75000 0.25000 0.50000 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.25000 0.75000 0.50000 1.00000
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