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BaLa3Tc

Alexandria ALEX

Alex-ID: agm005902071 · Space group: Cmm2 (#35)

Basic Information

Formula
BaLa3Tc
Alex-ID
agm005902071
Elements
3
Sites
10
Space group
Cmm2 (#35)
Crystal system
orthorhombic
Volume
382.52
ų
Cell a
5.6383
Å
Cell b
8.2875
Å
Cell c
9.1755
Å
α angle
63.15
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLa3Tc
Ba
2.00 · 20.0%
La
6.00 · 60.0%
Tc
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0506
eV/atom
Formation energy
0.0085
eV/atom
Corrected total energy
-54.0575
eV
Raw total energy
-54.0575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0276
eV
DOS at Fermi level
8.5289
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_504_spg65

Decomposition

La4Tc Ba Tc

Computed at

2023-07-08 05:11:25.715645

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: agm005902071).

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 agm005902071
data_agm005902071
_cell_length_a     5.63827
_cell_length_b     8.28750
_cell_length_c     9.17547
_cell_angle_alpha  63.14804
_cell_angle_beta   90.00799
_cell_angle_gamma  90.00050
_cell_volume       382.51525
_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
  Ba1 Ba 0.33385 0.23345 0.25854 1.00000
  Ba2 Ba 0.33391 0.49011 0.74537 1.00000
  La1 La 0.84216 0.36208 0.50156 1.00000
  La2 La 0.33967 0.98635 0.75306 1.00000
  La3 La 0.33988 0.73771 0.25027 1.00000
  La4 La 0.84217 0.86192 0.50170 1.00000
  La5 La 0.84138 0.08901 0.00164 1.00000
  La6 La 0.84135 0.63520 0.00166 1.00000
  Tc1 Tc 0.86654 0.71798 0.28994 1.00000
  Tc2 Tc 0.86691 0.00663 0.71258 1.00000
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