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La4Pd2Br3

Alexandria ALEX

Alex-ID: agm005692535 · Space group: P-3m1 (#164)

Basic Information

Formula
La4Pd2Br3
Alex-ID
agm005692535
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
296.66
ų
Cell a
4.2565
Å
Cell b
4.2565
Å
Cell c
18.9073
Å
α angle
90.07
°
β angle
89.93
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pd2Br3
La
4.00 · 44.4%
Pd
2.00 · 22.2%
Br
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
-1.2480
eV/atom
Corrected total energy
-46.3458
eV
Raw total energy
-46.3458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

La7Pd3 La2Br5 LaPd

Computed at

2023-06-26 18:46:17.868495

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: agm005692535).

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 agm005692535
data_agm005692535
_cell_length_a     4.25651
_cell_length_b     4.25651
_cell_length_c     18.90729
_cell_angle_alpha  90.06657
_cell_angle_beta   89.93343
_cell_angle_gamma  120.00296
_cell_volume       296.65689
_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 0.33366 0.66634 0.87669 1.00000
  La2 La 0.99897 0.00103 0.30070 1.00000
  La3 La 0.00103 0.99897 0.69930 1.00000
  La4 La 0.66634 0.33366 0.12331 1.00000
  Pd1 Pd 0.66730 0.33270 0.79238 1.00000
  Pd2 Pd 0.33270 0.66730 0.20762 1.00000
  Br1 Br 0.66527 0.33473 0.40290 1.00000
  Br2 Br 0.00000 0.00000 0.00000 1.00000
  Br3 Br 0.33473 0.66527 0.59710 1.00000
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