La12Mn3(InSe7)4

Alexandria ALEX

Alex-ID: agm016941313 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

La12Mn3(InSe7)4

Alex-ID

agm016941313

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,295.74

Å³

Cell a

10.5910

Cell b

12.5360

Cell c

12.5073

α angle

64.05

β angle

64.96

γ angle

65.20

Composition

Element Composition (atomic fraction)

Composition Info

Formula

La12Mn3(InSe7)4

12.00 · 25.5%

3.00 · 6.4%

4.00 · 8.5%

28.00 · 59.6%

Energy & Stability

Energy above hull

0.0112

eV/atom

Formation energy

-1.4748

eV/atom

Corrected total energy

-264.7706

Raw total energy

-264.7706

Electronic Structure

Indirect band gap

0.2354

Direct band gap

0.2747

DOS at Fermi level

4.3902

Total magnetisation

12.9974

μB

Additional Information

Prototype ID

A3B4C12D28_0_spg1

Decomposition

Mn(InSe2)2 MnSe2 La2Se3

Computed at

2024-12-16 12:36:37.642489

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: agm016941313).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm016941313
data_agm016941313
_cell_length_a     10.59102
_cell_length_b     12.53602
_cell_length_c     12.50733
_cell_angle_alpha  64.04916
_cell_angle_beta   64.96244
_cell_angle_gamma  65.20432
_cell_volume       1295.74069
_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 0.77488 0.06401 0.78461 1.00000
  La2 La 0.77675 0.56530 0.28787 1.00000
  La3 La 0.85769 0.83133 0.54367 1.00000
  La4 La 0.84411 0.31757 0.05407 1.00000
  La5 La 0.37445 0.02875 0.74806 1.00000
  La6 La 0.37341 0.52471 0.24910 1.00000
  La7 La 0.22681 0.95299 0.19477 1.00000
  La8 La 0.21563 0.46936 0.68106 1.00000
  La9 La 0.14923 0.22039 0.41496 1.00000
  La10 La 0.15364 0.68198 0.93715 1.00000
  La11 La 0.62219 0.99663 0.23637 1.00000
  La12 La 0.63492 0.50011 0.71349 1.00000
  Mn1 Mn 0.99932 0.25623 0.74528 1.00000
  Mn2 Mn 0.00766 0.72402 0.26808 1.00000
  Mn3 Mn 0.99047 0.98960 0.02043 1.00000
  In1 In 0.34233 0.33843 0.98561 1.00000
  In2 In 0.32585 0.84673 0.49203 1.00000
  In3 In 0.66977 0.75576 0.90089 1.00000
  In4 In 0.66035 0.26707 0.40831 1.00000
  Se1 Se 0.33343 0.65145 0.68247 1.00000
  Se2 Se 0.33425 0.14836 0.18132 1.00000
  Se3 Se 0.66852 0.56747 0.09899 1.00000
  Se4 Se 0.66775 0.06886 0.59476 1.00000
  Se5 Se 0.44854 0.49876 0.97555 1.00000
  Se6 Se 0.41735 0.01043 0.48996 1.00000
  Se7 Se 0.48503 0.30050 0.77225 1.00000
  Se8 Se 0.49127 0.79910 0.28213 1.00000
  Se9 Se 0.08472 0.46505 0.95321 1.00000
  Se10 Se 0.07359 0.98812 0.45735 1.00000
  Se11 Se 0.57194 0.76740 0.73574 1.00000
  Se12 Se 0.55653 0.26550 0.25252 1.00000
  Se13 Se 0.51301 0.96415 0.95044 1.00000
  Se14 Se 0.50775 0.47793 0.45115 1.00000
  Se15 Se 0.92629 0.79051 0.77380 1.00000
  Se16 Se 0.91539 0.30082 0.27391 1.00000
  Se17 Se 0.10271 0.49778 0.24938 1.00000
  Se18 Se 0.09161 0.97572 0.80508 1.00000
  Se19 Se 0.75572 0.16491 0.97086 1.00000
  Se20 Se 0.77261 0.70499 0.43825 1.00000
  Se21 Se 0.13359 0.13975 0.95151 1.00000
  Se22 Se 0.14368 0.68256 0.41423 1.00000
  Se23 Se 0.89424 0.46791 0.77688 1.00000
  Se24 Se 0.90415 0.99920 0.24306 1.00000
  Se25 Se 0.23100 0.77693 0.08577 1.00000
  Se26 Se 0.24269 0.28149 0.58064 1.00000
  Se27 Se 0.87204 0.80752 0.10334 1.00000
  Se28 Se 0.86116 0.29662 0.59889 1.00000

Get direct link