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La6TcAg

Alexandria ALEX

Alex-ID: agm005802533 · Space group: C2/m (#12)

Basic Information

Formula
La6TcAg
Alex-ID
agm005802533
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
596.36
ų
Cell a
9.6309
Å
Cell b
9.6309
Å
Cell c
8.7805
Å
α angle
110.45
°
β angle
107.73
°
γ angle
113.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6TcAg
La
12.00 · 75.0%
Tc
2.00 · 12.5%
Ag
2.00 · 12.5%

Energy & Stability

Energy above hull
0.2477
eV/atom
Formation energy
0.1439
eV/atom
Corrected total energy
-83.2619
eV
Raw total energy
-83.2619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
21.2164
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_670_spg12

Decomposition

La4TcAg La

Computed at

2023-07-25 07:05:54.314422

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: agm005802533).

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 agm005802533
data_agm005802533
_cell_length_a     9.63087
_cell_length_b     9.63087
_cell_length_c     8.78047
_cell_angle_alpha  110.44704
_cell_angle_beta   107.73475
_cell_angle_gamma  113.81541
_cell_volume       596.35776
_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 0.10272 0.70082 0.80354 1.00000
  La2 La 0.89728 0.29918 0.19646 1.00000
  La3 La 0.73475 0.58331 0.31805 1.00000
  La4 La 0.26525 0.41669 0.68195 1.00000
  La5 La 0.84568 0.18181 0.68307 1.00000
  La6 La 0.15432 0.81819 0.31694 1.00000
  La7 La 0.50125 0.83738 0.68307 1.00000
  La8 La 0.49875 0.16262 0.31694 1.00000
  La9 La 0.65040 0.85836 0.15390 1.00000
  La10 La 0.34960 0.14164 0.84610 1.00000
  La11 La 0.70447 0.49651 0.84610 1.00000
  La12 La 0.29553 0.50349 0.15390 1.00000
  Tc1 Tc 0.00000 0.50000 0.00000 1.00000
  Tc2 Tc 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.50000 0.50000 0.50000 1.00000
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