La12Cr3(InSe7)4

Alexandria ALEX

Alex-ID: agm017010569 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

La12Cr3(InSe7)4

Alex-ID

agm017010569

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,289.02

Å³

Cell a

10.5923

Cell b

12.4939

Cell c

12.4945

α angle

64.23

β angle

64.91

γ angle

64.90

Composition

Element Composition (atomic fraction)

Composition Info

Formula

La12Cr3(InSe7)4

12.00 · 25.5%

3.00 · 6.4%

4.00 · 8.5%

28.00 · 59.6%

Energy & Stability

Energy above hull

0.0087

eV/atom

Formation energy

-1.4860

eV/atom

Corrected total energy

-266.6573

Raw total energy

-266.6573

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0084

DOS at Fermi level

6.4954

Total magnetisation

4.1173

μB

Additional Information

Prototype ID

A3B4C12D28_0_spg1

Decomposition

La3InSe6 LaCrSe3 InSe

Computed at

2025-01-20 06:03:19

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: agm017010569).

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 agm017010569
data_agm017010569
_cell_length_a     10.59233
_cell_length_b     12.49387
_cell_length_c     12.49454
_cell_angle_alpha  64.23056
_cell_angle_beta   64.91489
_cell_angle_gamma  64.90476
_cell_volume       1289.01572
_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 0.62160 0.94170 0.21533 1.00000
  La2 La 0.63111 0.42744 0.71641 1.00000
  La3 La 0.22603 0.16943 0.46069 1.00000
  La4 La 0.22080 0.67718 0.94549 1.00000
  La5 La 0.15099 0.97841 0.24610 1.00000
  La6 La 0.14880 0.46431 0.75844 1.00000
  La7 La 0.37599 0.04177 0.80497 1.00000
  La8 La 0.36608 0.52756 0.32046 1.00000
  La9 La 0.78965 0.78030 0.58244 1.00000
  La10 La 0.77308 0.31397 0.06463 1.00000
  La11 La 0.85081 0.00639 0.76523 1.00000
  La12 La 0.84682 0.49758 0.29166 1.00000
  Cr1 Cr 0.99986 0.77719 0.22218 1.00000
  Cr2 Cr 0.00024 0.26577 0.73460 1.00000
  Cr3 Cr 0.99850 0.01922 0.98089 1.00000
  In1 In 0.66703 0.65848 0.01747 1.00000
  In2 In 0.66552 0.15117 0.50794 1.00000
  In3 In 0.33065 0.24046 0.10090 1.00000
  In4 In 0.33614 0.73301 0.59169 1.00000
  Se1 Se 0.66835 0.34634 0.31801 1.00000
  Se2 Se 0.66647 0.84786 0.82046 1.00000
  Se3 Se 0.33567 0.42830 0.90390 1.00000
  Se4 Se 0.33032 0.93078 0.40434 1.00000
  Se5 Se 0.92370 0.49844 0.02640 1.00000
  Se6 Se 0.92063 0.98987 0.51247 1.00000
  Se7 Se 0.56057 0.69743 0.23033 1.00000
  Se8 Se 0.56668 0.19930 0.71935 1.00000
  Se9 Se 0.50503 0.53165 0.04676 1.00000
  Se10 Se 0.52188 0.00797 0.54283 1.00000
  Se11 Se 0.07702 0.23631 0.26343 1.00000
  Se12 Se 0.07583 0.73177 0.74816 1.00000
  Se13 Se 0.43297 0.03244 0.04804 1.00000
  Se14 Se 0.43436 0.52125 0.55068 1.00000
  Se15 Se 0.48585 0.21403 0.23091 1.00000
  Se16 Se 0.49455 0.69847 0.72353 1.00000
  Se17 Se 0.85641 0.48955 0.75219 1.00000
  Se18 Se 0.86770 0.01444 0.21069 1.00000
  Se19 Se 0.90316 0.83429 0.03472 1.00000
  Se20 Se 0.90657 0.29913 0.55713 1.00000
  Se21 Se 0.22423 0.85340 0.05202 1.00000
  Se22 Se 0.24001 0.32200 0.58215 1.00000
  Se23 Se 0.12732 0.55181 0.22231 1.00000
  Se24 Se 0.13507 0.02465 0.74571 1.00000
  Se25 Se 0.09374 0.20796 0.92719 1.00000
  Se26 Se 0.09916 0.72758 0.39831 1.00000
  Se27 Se 0.77179 0.18836 0.90508 1.00000
  Se28 Se 0.77526 0.71253 0.38613 1.00000

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