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CaCu2Os

Alexandria ALEX

Alex-ID: agm002811446 · Space group: I-42d (#122)

Basic Information

Formula
CaCu2Os
Alex-ID
agm002811446
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
166.83
ų
Cell a
4.4101
Å
Cell b
4.4101
Å
Cell c
9.1271
Å
α angle
76.02
°
β angle
76.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCu2Os
Ca
2.00 · 25.0%
Os
2.00 · 25.0%
Cu
4.00 · 50.0%

Energy & Stability

Energy above hull
0.8146
eV/atom
Formation energy
0.7428
eV/atom
Corrected total energy
-37.1612
eV
Raw total energy
-37.1612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
11.0460
Total magnetisation
2.0048
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

CaCu5 CaCu Os

Computed at

2017-01-18 01:44:36

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: agm002811446).

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 agm002811446
data_agm002811446
_cell_length_a     4.41007
_cell_length_b     4.41007
_cell_length_c     9.12712
_cell_angle_alpha  76.01950
_cell_angle_beta   76.01950
_cell_angle_gamma  90.00000
_cell_volume       166.82855
_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 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.75000 0.25000 0.50000 1.00000
  Cu1 Cu 0.77899 0.12500 0.25000 1.00000
  Cu2 Cu 0.97101 0.62500 0.25000 1.00000
  Cu3 Cu 0.37500 0.22101 0.75000 1.00000
  Cu4 Cu 0.87500 0.02899 0.75000 1.00000
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