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La4TcSn

Alexandria ALEX

Alex-ID: agm005805358 · Space group: C2/m (#12)

Basic Information

Formula
La4TcSn
Alex-ID
agm005805358
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
373.32
ų
Cell a
6.4829
Å
Cell b
7.4347
Å
Cell c
9.0580
Å
α angle
110.74
°
β angle
107.00
°
γ angle
99.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4TcSn
La
8.00 · 66.7%
Tc
2.00 · 16.7%
Sn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0291
eV/atom
Formation energy
-0.3452
eV/atom
Corrected total energy
-72.2994
eV
Raw total energy
-72.2994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
12.2735
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

La4Tc La5TcSn2 Tc

Computed at

2023-07-31 16:18:39.969798

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: agm005805358).

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 agm005805358
data_agm005805358
_cell_length_a     6.48286
_cell_length_b     7.43470
_cell_length_c     9.05801
_cell_angle_alpha  110.73622
_cell_angle_beta   106.99767
_cell_angle_gamma  99.12391
_cell_volume       373.32183
_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 0.82292 0.63998 0.76714 1.00000
  La2 La 0.05584 0.87323 0.23303 1.00000
  La3 La 0.68593 0.18644 0.37209 1.00000
  La4 La 0.41820 0.69530 0.00025 1.00000
  La5 La 0.58180 0.30470 0.99975 1.00000
  La6 La 0.31407 0.81356 0.62791 1.00000
  La7 La 0.94416 0.12677 0.76697 1.00000
  La8 La 0.17708 0.36002 0.23286 1.00000
  Tc1 Tc 0.25197 0.00999 0.99988 1.00000
  Tc2 Tc 0.74803 0.99001 0.00012 1.00000
  Sn1 Sn 0.70071 0.69971 0.40032 1.00000
  Sn2 Sn 0.29929 0.30029 0.59968 1.00000
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