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BaLaPCl

Alexandria ALEX

Alex-ID: agm005201664 · Space group: R3m (#160)

Basic Information

Formula
BaLaPCl
Alex-ID
agm005201664
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
125.59
ų
Cell a
4.3124
Å
Cell b
4.3125
Å
Cell c
8.1854
Å
α angle
90.01
°
β angle
105.27
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLaPCl
Ba
1.00 · 25.0%
La
1.00 · 25.0%
P
1.00 · 25.0%
Cl
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1346
eV/atom
Formation energy
-1.7709
eV/atom
Corrected total energy
-20.5977
eV
Raw total energy
-20.5977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4158
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_778_spg160

Decomposition

La6P5Cl BaCl2 Ba2PCl Ba

Computed at

2022-08-07 15:08:42.221528

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: agm005201664).

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 agm005201664
data_agm005201664
_cell_length_a     4.31236
_cell_length_b     4.31247
_cell_length_c     8.18539
_cell_angle_alpha  90.01286
_cell_angle_beta   105.27010
_cell_angle_gamma  119.99532
_cell_volume       125.58619
_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
  Ba1 Ba 0.49235 0.14405 0.65185 1.00000
  La1 La 0.11333 0.95464 0.08316 1.00000
  P1 P 0.32114 0.55851 0.89496 1.00000
  Cl1 Cl 0.95108 0.37360 0.33969 1.00000
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