Navigation

HEAS Data Platform · Materials Science Database

La4As3Br

Alexandria ALEX

Alex-ID: agm006010076 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
La4As3Br
Alex-ID
agm006010076
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
236.02
ų
Cell a
4.3621
Å
Cell b
7.5711
Å
Cell c
7.5711
Å
α angle
70.72
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4As3Br
As
3.00 · 37.5%
Br
1.00 · 12.5%
La
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-1.5967
eV/atom
Corrected total energy
-48.1049
eV
Raw total energy
-48.1049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
3.3261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

La3As2Br La6As5Br

Computed at

2023-09-14 09:23:22.838660

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: agm006010076).

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 agm006010076
data_agm006010076
_cell_length_a     4.36207
_cell_length_b     7.57108
_cell_length_c     7.57109
_cell_angle_alpha  70.72407
_cell_angle_beta   89.99504
_cell_angle_gamma  89.99489
_cell_volume       236.02216
_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
  As1 As 0.49996 0.00014 0.49994 1.00000
  As2 As 0.99994 0.00008 0.00001 1.00000
  As3 As 0.99995 0.50008 0.50000 1.00000
  Br1 Br 0.49998 0.50017 0.99991 1.00000
  La1 La 0.99996 0.76682 0.73327 1.00000
  La2 La 0.50014 0.75728 0.25719 1.00000
  La3 La 0.99996 0.23346 0.26663 1.00000
  La4 La 0.49975 0.24289 0.74281 1.00000
Get direct link