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CaAg2PdBr6

Alexandria ALEX

Alex-ID: agm004955151 · Space group: P1 (#1)

Basic Information

Formula
CaAg2PdBr6
Alex-ID
agm004955151
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
320.08
ų
Cell a
8.8899
Å
Cell b
6.0986
Å
Cell c
8.5292
Å
α angle
65.37
°
β angle
51.91
°
γ angle
64.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAg2PdBr6
Ca
1.00 · 10.0%
Ag
2.00 · 20.0%
Pd
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0658
eV/atom
Formation energy
-0.7775
eV/atom
Corrected total energy
-30.7098
eV
Raw total energy
-30.7098
eV

Electronic Structure

Indirect band gap
1.0232
eV
Direct band gap
1.1376
eV
DOS at Fermi level
-0.0307
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_649_spg1

Decomposition

AgBr CaBr2 PdBr2

Computed at

2022-07-21 19:21:10.306981

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: agm004955151).

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 agm004955151
data_agm004955151
_cell_length_a     8.88989
_cell_length_b     6.09863
_cell_length_c     8.52919
_cell_angle_alpha  65.37421
_cell_angle_beta   51.90543
_cell_angle_gamma  64.02877
_cell_volume       320.07886
_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 0.85674 0.81526 0.50634 1.00000
  Ag1 Ag 0.39123 0.58983 0.51229 1.00000
  Ag2 Ag 0.92767 0.03956 0.96084 1.00000
  Pd1 Pd 0.35341 0.31955 0.00707 1.00000
  Br1 Br 0.66061 0.20896 0.31893 1.00000
  Br2 Br 0.23710 0.95578 0.28207 1.00000
  Br3 Br 0.00952 0.58080 0.17040 1.00000
  Br4 Br 0.46068 0.68922 0.73550 1.00000
  Br5 Br 0.69202 0.04411 0.84503 1.00000
  Br6 Br 0.07262 0.41855 0.67672 1.00000
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