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La8Ge3Br3N

Alexandria ALEX

Alex-ID: agm004680752 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La8Ge3Br3N
Alex-ID
agm004680752
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
470.23
ų
Cell a
8.5624
Å
Cell b
8.5632
Å
Cell c
8.9044
Å
α angle
118.75
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Ge3Br3N
La
8.00 · 53.3%
Ge
3.00 · 20.0%
Br
3.00 · 20.0%
N
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0965
eV/atom
Formation energy
-1.1107
eV/atom
Corrected total energy
-82.9034
eV
Raw total energy
-82.9034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
11.9132
Total magnetisation
-1.1553
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

La2GeBr La4Ge3 La2BrN La

Computed at

2023-02-12 16:55:31.160395

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: agm004680752).

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 agm004680752
data_agm004680752
_cell_length_a     8.56237
_cell_length_b     8.56316
_cell_length_c     8.90440
_cell_angle_alpha  118.75316
_cell_angle_beta   89.99807
_cell_angle_gamma  119.99160
_cell_volume       470.22998
_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 0.25911 0.51832 0.27754 1.00000
  La2 La 0.74089 0.48168 0.72246 1.00000
  La3 La 0.78463 0.56925 0.29866 1.00000
  La4 La 0.21537 0.43075 0.70134 1.00000
  La5 La 0.78451 0.01405 0.29864 1.00000
  La6 La 0.21549 0.98595 0.70136 1.00000
  La7 La 0.22948 0.01403 0.29867 1.00000
  La8 La 0.77052 0.98597 0.70133 1.00000
  Ge1 Ge 0.50000 0.00000 0.50000 1.00000
  Ge2 Ge 0.50000 0.50000 0.50000 1.00000
  Ge3 Ge 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.00000 0.50000 0.00000 1.00000
  Br3 Br 0.50000 0.50000 0.00000 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
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