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CaAg2PtBr8

Alexandria ALEX

Alex-ID: agm067869640 · Space group: P2/m (#10)

Basic Information

Formula
CaAg2PtBr8
Alex-ID
agm067869640
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
375.57
ų
Cell a
7.1653
Å
Cell b
8.1991
Å
Cell c
6.4727
Å
α angle
89.92
°
β angle
80.99
°
γ angle
89.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAg2PtBr8
Ca
1.00 · 8.3%
Ag
2.00 · 16.7%
Pt
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-0.7097
eV/atom
Corrected total energy
-35.6919
eV
Raw total energy
-35.6919
eV

Electronic Structure

Indirect band gap
0.5184
eV
Direct band gap
0.6609
eV
DOS at Fermi level
-0.5078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_34_spg12

Decomposition

Ag2PtBr6 CaBr2

Computed at

2025-01-04 02:09:21

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: agm067869640).

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 agm067869640
data_agm067869640
_cell_length_a     7.16530
_cell_length_b     8.19910
_cell_length_c     6.47273
_cell_angle_alpha  89.92107
_cell_angle_beta   80.98647
_cell_angle_gamma  89.78002
_cell_volume       375.56814
_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 0.50000 0.00000 1.00000
  Ag1 Ag 0.50071 0.73565 0.00324 1.00000
  Ag2 Ag 0.49929 0.26435 0.99676 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.83480 0.21414 0.24249 1.00000
  Br2 Br 0.72804 0.00097 0.79994 1.00000
  Br3 Br 0.16502 0.21358 0.75698 1.00000
  Br4 Br 0.16520 0.78586 0.75751 1.00000
  Br5 Br 0.27196 0.99903 0.20006 1.00000
  Br6 Br 0.83498 0.78642 0.24302 1.00000
  Br7 Br 0.69968 0.50165 0.74657 1.00000
  Br8 Br 0.30032 0.49835 0.25343 1.00000
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