Ba2La19(CoBr12)3

Alexandria ALEX

Alex-ID: agm009306401 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ba2La19(CoBr12)3

Alex-ID

agm009306401

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

2,352.25

Å³

Cell a

9.5671

Cell b

9.7315

Cell c

26.3057

α angle

91.68

β angle

91.33

γ angle

105.98

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba2La19(CoBr12)3

2.00 · 3.3%

19.00 · 31.7%

3.00 · 5.0%

36.00 · 60.0%

Energy & Stability

Energy above hull

0.0052

eV/atom

Formation energy

-1.7061

eV/atom

Corrected total energy

-281.4277

Raw total energy

-281.4277

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0027

DOS at Fermi level

22.9807

Total magnetisation

1.2851

μB

Additional Information

Prototype ID

A2B3C19D36_0_spg2

Decomposition

La6CoBr10 BaLaBr4 BaBr2

Computed at

2024-09-26 17:37:24.231958

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: agm009306401).

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 agm009306401
data_agm009306401
_cell_length_a     9.56713
_cell_length_b     9.73146
_cell_length_c     26.30570
_cell_angle_alpha  91.68322
_cell_angle_beta   91.33213
_cell_angle_gamma  105.97677
_cell_volume       2352.25062
_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
  Ba1 Ba 0.16017 0.15714 0.83290 1.00000
  Ba2 Ba 0.83983 0.84286 0.16710 1.00000
  La1 La 0.59449 0.49304 0.89649 1.00000
  La2 La 0.27145 0.17455 0.23435 1.00000
  La3 La 0.91768 0.82524 0.56286 1.00000
  La4 La 0.39511 0.19235 0.99748 1.00000
  La5 La 0.07536 0.87300 0.33084 1.00000
  La6 La 0.71906 0.52076 0.66007 1.00000
  La7 La 0.24289 0.51687 0.96743 1.00000
  La8 La 0.91537 0.19627 0.30267 1.00000
  La9 La 0.55913 0.84465 0.63061 1.00000
  La10 La 0.72855 0.82545 0.76565 1.00000
  La11 La 0.40551 0.50696 0.10351 1.00000
  La12 La 0.08231 0.17476 0.43714 1.00000
  La13 La 0.92464 0.12700 0.66916 1.00000
  La14 La 0.60489 0.80765 0.00252 1.00000
  La15 La 0.28094 0.47924 0.33993 1.00000
  La16 La 0.08463 0.80373 0.69733 1.00000
  La17 La 0.75711 0.48313 0.03257 1.00000
  La18 La 0.44087 0.15535 0.36939 1.00000
  La19 La 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.82075 0.82296 0.66374 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  Co3 Co 0.17925 0.17704 0.33626 1.00000
  Br1 Br 0.29535 0.49984 0.85313 1.00000
  Br2 Br 0.97313 0.18383 0.18895 1.00000
  Br3 Br 0.61218 0.81683 0.51386 1.00000
  Br4 Br 0.47589 0.16879 0.88404 1.00000
  Br5 Br 0.15438 0.84970 0.21782 1.00000
  Br6 Br 0.79007 0.49614 0.54272 1.00000
  Br7 Br 0.09891 0.18842 0.95329 1.00000
  Br8 Br 0.77586 0.86754 0.28729 1.00000
  Br9 Br 0.42062 0.50986 0.60874 1.00000
  Br10 Br 0.02687 0.81617 0.81105 1.00000
  Br11 Br 0.70465 0.50016 0.14687 1.00000
  Br12 Br 0.38782 0.18317 0.48614 1.00000
  Br13 Br 0.84562 0.15030 0.78218 1.00000
  Br14 Br 0.52411 0.83121 0.11596 1.00000
  Br15 Br 0.20993 0.50386 0.45728 1.00000
  Br16 Br 0.22414 0.13246 0.71271 1.00000
  Br17 Br 0.90109 0.81158 0.04671 1.00000
  Br18 Br 0.57938 0.49014 0.39126 1.00000
  Br19 Br 0.67631 0.81693 0.88970 1.00000
  Br20 Br 0.35527 0.49946 0.22753 1.00000
  Br21 Br 0.00160 0.14884 0.55682 1.00000
  Br22 Br 0.01380 0.47591 0.68253 1.00000
  Br23 Br 0.69104 0.15423 0.02269 1.00000
  Br24 Br 0.36896 0.82855 0.35919 1.00000
  Br25 Br 0.41667 0.80869 0.73334 1.00000
  Br26 Br 0.09730 0.49628 0.07052 1.00000
  Br27 Br 0.77416 0.16997 0.40689 1.00000
  Br28 Br 0.64473 0.50054 0.77247 1.00000
  Br29 Br 0.32369 0.18307 0.11030 1.00000
  Br30 Br 0.99840 0.85116 0.44318 1.00000
  Br31 Br 0.30896 0.84577 0.97731 1.00000
  Br32 Br 0.98620 0.52409 0.31747 1.00000
  Br33 Br 0.63104 0.17145 0.64081 1.00000
  Br34 Br 0.90270 0.50372 0.92948 1.00000
  Br35 Br 0.58333 0.19131 0.26666 1.00000
  Br36 Br 0.22584 0.83003 0.59311 1.00000

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