La3B(CBr)2

Alexandria ALEX

Alex-ID: agm003239889 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

La3B(CBr)2

Alex-ID

agm003239889

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

716.71

Å³

Cell a

4.0058

Cell b

11.5810

Cell c

15.4492

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

La3B(CBr)2

12.00 · 37.5%

4.00 · 12.5%

8.00 · 25.0%

Energy & Stability

Energy above hull

0.0079

eV/atom

Formation energy

-1.0032

eV/atom

Corrected total energy

-205.1166

Raw total energy

-205.1166

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0694

DOS at Fermi level

9.3955

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D3_40_spg62

Decomposition

La9B3C6Br5 La3C2Br3 La2C2Br LaB4

Computed at

2021-12-25 12:27:02.956326

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: agm003239889).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003239889
data_agm003239889
_cell_length_a     4.00580
_cell_length_b     11.58099
_cell_length_c     15.44924
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       716.70808
_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 0.75000 0.30110 0.66957 1.00000
  La2 La 0.25000 0.80110 0.83043 1.00000
  La3 La 0.75000 0.94601 0.66085 1.00000
  La4 La 0.25000 0.44601 0.83915 1.00000
  La5 La 0.25000 0.05399 0.33915 1.00000
  La6 La 0.25000 0.87751 0.13764 1.00000
  La7 La 0.25000 0.62249 0.63764 1.00000
  La8 La 0.75000 0.12249 0.86236 1.00000
  La9 La 0.25000 0.69890 0.33043 1.00000
  La10 La 0.75000 0.37751 0.36236 1.00000
  La11 La 0.75000 0.55399 0.16085 1.00000
  La12 La 0.75000 0.19890 0.16957 1.00000
  B1 B 0.75000 0.62451 0.75331 1.00000
  B2 B 0.25000 0.12451 0.74669 1.00000
  B3 B 0.25000 0.37549 0.24669 1.00000
  B4 B 0.75000 0.87549 0.25331 1.00000
  C1 C 0.75000 0.75247 0.22555 1.00000
  C2 C 0.75000 0.00069 0.23307 1.00000
  C3 C 0.75000 0.49931 0.73307 1.00000
  C4 C 0.25000 0.25247 0.27445 1.00000
  C5 C 0.75000 0.74753 0.72555 1.00000
  C6 C 0.25000 0.99931 0.76693 1.00000
  C7 C 0.25000 0.24753 0.77445 1.00000
  C8 C 0.25000 0.50069 0.26693 1.00000
  Br1 Br 0.25000 0.38527 0.52829 1.00000
  Br2 Br 0.75000 0.13509 0.48839 1.00000
  Br3 Br 0.25000 0.86491 0.51161 1.00000
  Br4 Br 0.75000 0.61473 0.47171 1.00000
  Br5 Br 0.75000 0.88527 0.97171 1.00000
  Br6 Br 0.25000 0.63509 0.01161 1.00000
  Br7 Br 0.25000 0.11473 0.02829 1.00000
  Br8 Br 0.75000 0.36491 0.98839 1.00000

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