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BaCa3Pt

Alexandria ALEX

Alex-ID: agm003053005 · Space group: C2/m (#12)

Basic Information

Formula
BaCa3Pt
Alex-ID
agm003053005
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
385.38
ų
Cell a
27.0024
Å
Cell b
12.0987
Å
Cell c
12.0987
Å
α angle
159.31
°
β angle
161.00
°
γ angle
19.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCa3Pt
Ca
6.00 · 60.0%
Ba
2.00 · 20.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0769
eV/atom
Formation energy
-0.4143
eV/atom
Corrected total energy
-32.1765
eV
Raw total energy
-32.1765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0235
eV
DOS at Fermi level
5.6913
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1646_spg12

Decomposition

Ca5Pt2 Ba Ca

Computed at

2016-01-21 05:45:24

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: agm003053005).

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 agm003053005
data_agm003053005
_cell_length_a     27.00238
_cell_length_b     12.09870
_cell_length_c     12.09870
_cell_angle_alpha  159.30887
_cell_angle_beta   161.00478
_cell_angle_gamma  18.99522
_cell_volume       385.38096
_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 0.26316 0.79482 0.20518 1.00000
  Ca2 Ca 0.73684 0.20518 0.79482 1.00000
  Ca3 Ca 0.93958 0.37112 0.62888 1.00000
  Ca4 Ca 0.06042 0.62888 0.37112 1.00000
  Ca5 Ca 0.39115 0.82579 0.17421 1.00000
  Ca6 Ca 0.60885 0.17421 0.82579 1.00000
  Ba1 Ba 0.74189 0.85528 0.14472 1.00000
  Ba2 Ba 0.25811 0.14472 0.85528 1.00000
  Pt1 Pt 0.20961 0.58752 0.41248 1.00000
  Pt2 Pt 0.79039 0.41248 0.58752 1.00000
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