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La3(TaIn)4

Alexandria ALEX

Alex-ID: agm009453530 · Space group: C2/m (#12)

Basic Information

Formula
La3(TaIn)4
Alex-ID
agm009453530
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.60
ų
Cell a
19.5608
Å
Cell b
19.5608
Å
Cell c
3.0592
Å
α angle
92.04
°
β angle
92.04
°
γ angle
14.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(TaIn)4
La
3.00 · 27.3%
Ta
4.00 · 36.4%
In
4.00 · 36.4%

Energy & Stability

Energy above hull
0.6041
eV/atom
Formation energy
0.2773
eV/atom
Corrected total energy
-70.2207
eV
Raw total energy
-70.2207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_74_spg12

Decomposition

La3In5 Ta LaIn

Computed at

2024-06-24 11:16:18.915335

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: agm009453530).

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
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm009453530
data_agm009453530
_cell_length_a     19.56079
_cell_length_b     19.56079
_cell_length_c     3.05916
_cell_angle_alpha  92.03624
_cell_angle_beta   92.03624
_cell_angle_gamma  14.08140
_cell_volume       284.60266
_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 0.37454 0.37454 0.56328 1.00000
  La2 La 0.62546 0.62546 0.43672 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  Ta1 Ta 0.46459 0.46459 0.85525 1.00000
  Ta2 Ta 0.53541 0.53541 0.14475 1.00000
  Ta3 Ta 0.23012 0.23012 0.39696 1.00000
  Ta4 Ta 0.76988 0.76988 0.60304 1.00000
  In1 In 0.92129 0.92129 0.09912 1.00000
  In2 In 0.70180 0.70180 0.94196 1.00000
  In3 In 0.29820 0.29820 0.05804 1.00000
  In4 In 0.07871 0.07871 0.90088 1.00000
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