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La3TcSn

Alexandria ALEX

Alex-ID: agm005755682 · Space group: P-1 (#2)

Basic Information

Formula
La3TcSn
Alex-ID
agm005755682
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
304.58
ų
Cell a
7.1945
Å
Cell b
6.9372
Å
Cell c
6.8756
Å
α angle
75.89
°
β angle
66.48
°
γ angle
87.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3TcSn
La
6.00 · 60.0%
Tc
2.00 · 20.0%
Sn
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1785
eV/atom
Formation energy
-0.2567
eV/atom
Corrected total energy
-60.8688
eV
Raw total energy
-60.8688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0250
eV
DOS at Fermi level
10.3195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8972_spg2

Decomposition

La4Tc La5TcSn2 Tc

Computed at

2023-07-06 04:32:56.608053

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: agm005755682).

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 agm005755682
data_agm005755682
_cell_length_a     7.19449
_cell_length_b     6.93719
_cell_length_c     6.87558
_cell_angle_alpha  75.88510
_cell_angle_beta   66.47977
_cell_angle_gamma  87.54304
_cell_volume       304.57517
_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 0.19592 0.49863 0.13545 1.00000
  La2 La 0.26675 0.64680 0.55031 1.00000
  La3 La 0.38663 0.07647 0.73814 1.00000
  La4 La 0.71657 0.44949 0.72538 1.00000
  La5 La 0.90729 0.02733 0.32808 1.00000
  La6 La 0.83646 0.87916 0.91321 1.00000
  Tc1 Tc 0.09636 0.18965 0.56802 1.00000
  Tc2 Tc 0.00685 0.33631 0.89550 1.00000
  Sn1 Sn 0.66626 0.43873 0.24496 1.00000
  Sn2 Sn 0.43695 0.08723 0.21856 1.00000
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