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La4Tc2Ag

Alexandria ALEX

Alex-ID: agm006043576 · Space group: Cmcm (#63)

Basic Information

Formula
La4Tc2Ag
Alex-ID
agm006043576
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
444.90
ų
Cell a
4.1794
Å
Cell b
5.9882
Å
Cell c
18.9693
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Tc2Ag
La
8.00 · 57.1%
Tc
4.00 · 28.6%
Ag
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2400
eV/atom
Formation energy
0.1214
eV/atom
Corrected total energy
-84.8862
eV
Raw total energy
-84.8862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0111
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2772_spg63

Decomposition

La4TcAg Tc

Computed at

2023-10-16 14:34:18

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: agm006043576).

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 agm006043576
data_agm006043576
_cell_length_a     4.17938
_cell_length_b     5.98817
_cell_length_c     18.96929
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.42431
_cell_volume       444.89664
_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 0.78603 0.57206 0.13577 1.00000
  La2 La 0.78603 0.57206 0.36423 1.00000
  La3 La 0.21397 0.42794 0.86423 1.00000
  La4 La 0.21397 0.42794 0.63577 1.00000
  La5 La 0.90968 0.81937 0.75000 1.00000
  La6 La 0.09032 0.18063 0.25000 1.00000
  La7 La 0.50000 0.00000 0.00000 1.00000
  La8 La 0.50000 0.00000 0.50000 1.00000
  Tc1 Tc 0.24128 0.48256 0.46955 1.00000
  Tc2 Tc 0.75872 0.51744 0.96955 1.00000
  Tc3 Tc 0.24128 0.48256 0.03045 1.00000
  Tc4 Tc 0.75872 0.51744 0.53045 1.00000
  Ag1 Ag 0.61203 0.22406 0.75000 1.00000
  Ag2 Ag 0.38797 0.77594 0.25000 1.00000
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