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BaCaPt2

Alexandria ALEX

Alex-ID: agm002811146 · Space group: I-42d (#122)

Basic Information

Formula
BaCaPt2
Alex-ID
agm002811146
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
307.42
ų
Cell a
6.8091
Å
Cell b
6.8091
Å
Cell c
8.1944
Å
α angle
65.45
°
β angle
65.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCaPt2
Ca
2.00 · 25.0%
Ba
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5341
eV/atom
Formation energy
-0.2813
eV/atom
Corrected total energy
-34.4523
eV
Raw total energy
-34.4523
eV

Electronic Structure

Indirect band gap
1.5547
eV
Direct band gap
1.5733
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Ca2Pt3 Ba2Ca3Pt4 BaPt

Computed at

2016-12-27 01:40:17

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: agm002811146).

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 agm002811146
data_agm002811146
_cell_length_a     6.80908
_cell_length_b     6.80908
_cell_length_c     8.19436
_cell_angle_alpha  65.45085
_cell_angle_beta   65.45085
_cell_angle_gamma  90.00000
_cell_volume       307.42160
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
  Pt1 Pt 0.59334 0.12500 0.25000 1.00000
  Pt2 Pt 0.15666 0.62500 0.25000 1.00000
  Pt3 Pt 0.37500 0.40666 0.75000 1.00000
  Pt4 Pt 0.87500 0.84334 0.75000 1.00000
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