La9(CoCl7)2

Alexandria ALEX

Alex-ID: agm005585387 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula

La9(CoCl7)2

Alex-ID

agm005585387

Elements

Sites

Space group

P-3 (#147)

Crystal system

trigonal

Volume

739.45

Å³

Cell a

8.5452

Cell b

8.5452

Cell c

11.6932

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

La9(CoCl7)2

9.00 · 36.0%

2.00 · 8.0%

14.00 · 56.0%

Energy & Stability

Energy above hull

0.1042

eV/atom

Formation energy

-2.0865

eV/atom

Corrected total energy

-128.3118

Raw total energy

-128.3118

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

12.9973

Total magnetisation

5.1071

μB

Additional Information

Prototype ID

A2B9C14_0_spg147

Decomposition

La6CoCl11 La3CoCl3

Computed at

2023-06-09 00:09:00.400573

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: agm005585387).

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 agm005585387
data_agm005585387
_cell_length_a     8.54519
_cell_length_b     8.54519
_cell_length_c     11.69318
_cell_angle_alpha  90.00003
_cell_angle_beta   90.00002
_cell_angle_gamma  119.99998
_cell_volume       739.44628
_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 0.29155 0.91638 0.33647 1.00000
  La2 La 0.08362 0.37517 0.33647 1.00000
  La3 La 0.33333 0.66667 0.04657 1.00000
  La4 La 0.00000 0.00000 0.00000 1.00000
  La5 La 0.37517 0.29155 0.66353 1.00000
  La6 La 0.62483 0.70845 0.33647 1.00000
  La7 La 0.66667 0.33333 0.95343 1.00000
  La8 La 0.91638 0.62483 0.66353 1.00000
  La9 La 0.70845 0.08362 0.66353 1.00000
  Co1 Co 0.33333 0.66667 0.25951 1.00000
  Co2 Co 0.66667 0.33333 0.74049 1.00000
  Cl1 Cl 0.03978 0.68920 0.91276 1.00000
  Cl2 Cl 0.31688 0.92405 0.59482 1.00000
  Cl3 Cl 0.07595 0.39283 0.59482 1.00000
  Cl4 Cl 1.00000 1.00000 0.25121 1.00000
  Cl5 Cl 0.00000 0.00000 0.74879 1.00000
  Cl6 Cl 0.31080 0.35059 0.91276 1.00000
  Cl7 Cl 0.64941 0.96022 0.91276 1.00000
  Cl8 Cl 0.39283 0.31688 0.40518 1.00000
  Cl9 Cl 0.60717 0.68312 0.59482 1.00000
  Cl10 Cl 0.35059 0.03978 0.08724 1.00000
  Cl11 Cl 0.68920 0.64941 0.08724 1.00000
  Cl12 Cl 0.92405 0.60717 0.40518 1.00000
  Cl13 Cl 0.68312 0.07595 0.40518 1.00000
  Cl14 Cl 0.96022 0.31080 0.08724 1.00000

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