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AcLaCBr

Alexandria ALEX

Alex-ID: agm005197163 · Space group: R3m (#160)

Basic Information

Formula
AcLaCBr
Alex-ID
agm005197163
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
106.30
ų
Cell a
3.9364
Å
Cell b
3.9405
Å
Cell c
8.2318
Å
α angle
89.99
°
β angle
103.88
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLaCBr
Ac
1.00 · 25.0%
La
1.00 · 25.0%
C
1.00 · 25.0%
Br
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0812
eV/atom
Formation energy
-0.8055
eV/atom
Corrected total energy
-23.1548
eV
Raw total energy
-23.1548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.2240
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABCD_778_spg160

Decomposition

La3C2Br3 La2C2Br Ac4C2Br5 Ac

Computed at

2022-07-10 10:01:27.303668

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: agm005197163).

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 agm005197163
data_agm005197163
_cell_length_a     3.93635
_cell_length_b     3.94047
_cell_length_c     8.23178
_cell_angle_alpha  89.99006
_cell_angle_beta   103.87797
_cell_angle_gamma  119.95937
_cell_volume       106.30197
_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
  Ac1 Ac 0.51369 0.15427 0.68327 1.00000
  La1 La 0.09282 0.94444 0.05295 1.00000
  C1 C 0.31072 0.55336 0.87947 1.00000
  Br1 Br 0.96067 0.37873 0.35398 1.00000
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