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La(TcAs3)4

Alexandria ALEX

Alex-ID: agm006012265 · Space group: Im-3 (#204)

Basic Information

Formula
La(TcAs3)4
Alex-ID
agm006012265
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
331.23
ų
Cell a
7.5495
Å
Cell b
7.5495
Å
Cell c
7.5495
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(TcAs3)4
La
1.00 · 5.9%
Tc
4.00 · 23.5%
As
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0731
eV/atom
Formation energy
-0.2815
eV/atom
Corrected total energy
-106.9715
eV
Raw total energy
-106.9715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.8885
Total magnetisation
2.2074
μB

Additional Information

Prototype ID

AB4C12_67_spg204

Decomposition

LaAs2 Tc2As3 As

Computed at

2023-08-07 15:48:34.914722

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: agm006012265).

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 agm006012265
data_agm006012265
_cell_length_a     7.54951
_cell_length_b     7.54951
_cell_length_c     7.54951
_cell_angle_alpha  109.47119
_cell_angle_beta   109.47131
_cell_angle_gamma  109.47127
_cell_volume       331.23316
_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 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.00000 0.50000 0.00000 1.00000
  Tc2 Tc 0.50000 0.00000 0.00000 1.00000
  Tc3 Tc 0.50000 0.50000 0.50000 1.00000
  Tc4 Tc 0.00000 0.00000 0.50000 1.00000
  As1 As 0.84897 0.34735 0.19632 1.00000
  As2 As 0.34735 0.49839 0.15103 1.00000
  As3 As 0.80368 0.15103 0.65265 1.00000
  As4 As 0.34735 0.19632 0.84897 1.00000
  As5 As 0.19632 0.84897 0.34735 1.00000
  As6 As 0.65265 0.50161 0.84897 1.00000
  As7 As 0.49839 0.15104 0.34735 1.00000
  As8 As 0.50161 0.84896 0.65265 1.00000
  As9 As 0.65265 0.80368 0.15103 1.00000
  As10 As 0.84896 0.65265 0.50161 1.00000
  As11 As 0.15104 0.34735 0.49839 1.00000
  As12 As 0.15104 0.65265 0.80368 1.00000
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