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CaBe2SiPt4

Alexandria ALEX

Alex-ID: agm004789477 · Space group: R-3m (#166)

Basic Information

Formula
CaBe2SiPt4
Alex-ID
agm004789477
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
127.01
ų
Cell a
4.0879
Å
Cell b
4.0879
Å
Cell c
9.0879
Å
α angle
77.00
°
β angle
77.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaBe2SiPt4
Ca
1.00 · 12.5%
Be
2.00 · 25.0%
Si
1.00 · 12.5%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2410
eV/atom
Formation energy
-0.6309
eV/atom
Corrected total energy
-44.2767
eV
Raw total energy
-44.2767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0398
eV
DOS at Fermi level
3.5238
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

CaSiPt2 BePt

Computed at

2022-07-17 22:49:17.884465

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: agm004789477).

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 agm004789477
data_agm004789477
_cell_length_a     4.08793
_cell_length_b     4.08793
_cell_length_c     9.08787
_cell_angle_alpha  77.00233
_cell_angle_beta   77.00233
_cell_angle_gamma  60.00000
_cell_volume       127.00975
_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 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.75091 0.75091 0.74728 1.00000
  Be2 Be 0.24909 0.24909 0.25272 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.40876 0.40876 0.77371 1.00000
  Pt2 Pt 0.86499 0.86499 0.40503 1.00000
  Pt3 Pt 0.13501 0.13501 0.59497 1.00000
  Pt4 Pt 0.59124 0.59124 0.22629 1.00000
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