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La6ZnP2Br3

Alexandria ALEX

Alex-ID: agm004597253 · Space group: C2/m (#12)

Basic Information

Formula
La6ZnP2Br3
Alex-ID
agm004597253
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
352.82
ų
Cell a
4.2386
Å
Cell b
8.9653
Å
Cell c
9.8848
Å
α angle
105.54
°
β angle
102.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6ZnP2Br3
La
6.00 · 50.0%
Zn
1.00 · 8.3%
P
2.00 · 16.7%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0568
eV/atom
Formation energy
-1.3061
eV/atom
Corrected total energy
-62.3544
eV
Raw total energy
-62.3544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0366
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

La4Zn La4Zn3 La2PBr La3PBr3

Computed at

2022-06-28 17:57:32.371433

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: agm004597253).

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 agm004597253
data_agm004597253
_cell_length_a     4.23860
_cell_length_b     8.96534
_cell_length_c     9.88481
_cell_angle_alpha  105.54026
_cell_angle_beta   102.38030
_cell_angle_gamma  90.00000
_cell_volume       352.82058
_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 0.33651 0.89173 0.67303 1.00000
  La2 La 0.67513 0.55835 0.35026 1.00000
  La3 La 0.66349 0.10827 0.32697 1.00000
  La4 La 0.01032 0.24262 0.02063 1.00000
  La5 La 0.98968 0.75738 0.97937 1.00000
  La6 La 0.32487 0.44165 0.64974 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  P1 P 0.83140 0.66667 0.66279 1.00000
  P2 P 0.16860 0.33333 0.33721 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.83497 0.17080 0.66993 1.00000
  Br3 Br 0.16503 0.82920 0.33007 1.00000
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