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Ba2Ca3Pt4

Alexandria ALEX

Alex-ID: agm005678093 · Space group: P2_1/c (#14)

Basic Information

Formula
Ba2Ca3Pt4
Alex-ID
agm005678093
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
485.73
ų
Cell a
7.8851
Å
Cell b
8.0688
Å
Cell c
8.0654
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ca3Pt4
Ba
4.00 · 22.2%
Ca
6.00 · 33.3%
Pt
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8160
eV/atom
Corrected total energy
-83.0954
eV
Raw total energy
-83.0954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
8.0847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Ba2Ca3Pt4

Computed at

2023-06-26 18:58:41.007775

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: agm005678093).

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 agm005678093
data_agm005678093
_cell_length_a     7.88513
_cell_length_b     8.06883
_cell_length_c     8.06537
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.81509
_cell_volume       485.72869
_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 0.57184 0.19202 0.32641 1.00000
  Ba2 Ba 0.92816 0.80798 0.82641 1.00000
  Ba3 Ba 0.42816 0.80798 0.67359 1.00000
  Ba4 Ba 0.07184 0.19202 0.17359 1.00000
  Ca1 Ca 0.00000 0.50000 0.50000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Ca3 Ca 0.74962 0.24950 0.82668 1.00000
  Ca4 Ca 0.75038 0.75050 0.32668 1.00000
  Ca5 Ca 0.25038 0.75050 0.17332 1.00000
  Ca6 Ca 0.24962 0.24950 0.67332 1.00000
  Pt1 Pt 0.87641 0.08794 0.53836 1.00000
  Pt2 Pt 0.62359 0.91206 0.03836 1.00000
  Pt3 Pt 0.12359 0.91206 0.46164 1.00000
  Pt4 Pt 0.37641 0.08794 0.96164 1.00000
  Pt5 Pt 0.87582 0.50106 0.12250 1.00000
  Pt6 Pt 0.62418 0.49894 0.62250 1.00000
  Pt7 Pt 0.12418 0.49894 0.87750 1.00000
  Pt8 Pt 0.37582 0.50106 0.37750 1.00000
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