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La3Pd2Br

Alexandria ALEX

Alex-ID: agm005802423 · Space group: Cmcm (#63)

Basic Information

Formula
La3Pd2Br
Alex-ID
agm005802423
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
344.66
ų
Cell a
4.5784
Å
Cell b
7.7847
Å
Cell c
10.1176
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pd2Br
La
6.00 · 50.0%
Pd
4.00 · 33.3%
Br
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2680
eV/atom
Formation energy
-0.7401
eV/atom
Corrected total energy
-62.5627
eV
Raw total energy
-62.5627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
12.1072
Total magnetisation
0.1608
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

La7Pd3 La2Br5 LaPd

Computed at

2023-08-07 06:33:08.496843

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: agm005802423).

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 agm005802423
data_agm005802423
_cell_length_a     4.57840
_cell_length_b     7.78469
_cell_length_c     10.11759
_cell_angle_alpha  90.00002
_cell_angle_beta   89.99994
_cell_angle_gamma  107.10144
_cell_volume       344.66099
_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
  La1 La 0.62655 0.25309 0.04541 1.00000
  La2 La 0.12337 0.24674 0.75000 1.00000
  La3 La 0.62655 0.25309 0.45459 1.00000
  La4 La 0.87663 0.75326 0.25000 1.00000
  La5 La 0.37345 0.74691 0.95459 1.00000
  La6 La 0.37345 0.74691 0.54541 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  Pd3 Pd 0.48305 0.96610 0.25000 1.00000
  Pd4 Pd 0.51695 0.03390 0.75000 1.00000
  Br1 Br 0.21981 0.43961 0.25000 1.00000
  Br2 Br 0.78019 0.56039 0.75000 1.00000
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