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Ba2Co2Pt3

Alexandria ALEX

Alex-ID: agm011998352 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Co2Pt3
Alex-ID
agm011998352
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.85
ų
Cell a
5.8438
Å
Cell b
5.8438
Å
Cell c
6.5005
Å
α angle
77.02
°
β angle
77.02
°
γ angle
46.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Co2Pt3
Ba
2.00 · 28.6%
Co
2.00 · 28.6%
Pt
3.00 · 42.9%

Energy & Stability

Energy above hull
0.3737
eV/atom
Formation energy
-0.1638
eV/atom
Corrected total energy
-37.5039
eV
Raw total energy
-37.5039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
5.1904
Total magnetisation
3.5957
μB

Additional Information

Prototype ID

A2B2C3_29_spg12

Decomposition

Ba2Pt3 Co

Computed at

2024-05-28 16:34:21.637946

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: agm011998352).

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 agm011998352
data_agm011998352
_cell_length_a     5.84380
_cell_length_b     5.84380
_cell_length_c     6.50054
_cell_angle_alpha  77.01679
_cell_angle_beta   77.01679
_cell_angle_gamma  46.77949
_cell_volume       156.85036
_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
  Ba1 Ba 0.63724 0.63724 0.66792 1.00000
  Ba2 Ba 0.36276 0.36276 0.33208 1.00000
  Co1 Co 0.92256 0.92256 0.89926 1.00000
  Co2 Co 0.07744 0.07744 0.10074 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.68531 0.68531 0.10295 1.00000
  Pt3 Pt 0.31469 0.31469 0.89705 1.00000
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