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Ca2PdBr2

Alexandria ALEX

Alex-ID: agm002913993 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2PdBr2
Alex-ID
agm002913993
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
152.35
ų
Cell a
4.6129
Å
Cell b
4.6129
Å
Cell c
7.8676
Å
α angle
72.95
°
β angle
72.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2PdBr2
Ca
2.00 · 40.0%
Br
2.00 · 40.0%
Pd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.5785
eV/atom
Formation energy
-0.9162
eV/atom
Corrected total energy
-17.1235
eV
Raw total energy
-17.1235
eV

Electronic Structure

Indirect band gap
0.2343
eV
Direct band gap
0.5676
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

CaPd CaBr2

Computed at

2016-12-09 09:52:01

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: agm002913993).

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 agm002913993
data_agm002913993
_cell_length_a     4.61289
_cell_length_b     4.61289
_cell_length_c     7.86761
_cell_angle_alpha  72.95296
_cell_angle_beta   72.95296
_cell_angle_gamma  90.00000
_cell_volume       152.34721
_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 0.37486 0.37486 0.25027 1.00000
  Ca2 Ca 0.62514 0.62514 0.74973 1.00000
  Br1 Br 0.75000 0.25000 0.50000 1.00000
  Br2 Br 0.25000 0.75000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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