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LaTa

Alexandria ALEX

Alex-ID: agm004465425 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
LaTa
Alex-ID
agm004465425
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
865.99
ų
Cell a
5.9082
Å
Cell b
15.3131
Å
Cell c
9.5718
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTa
La
16.00 · 50.0%
Ta
16.00 · 50.0%

Energy & Stability

Energy above hull
0.5694
eV/atom
Formation energy
0.5694
eV/atom
Corrected total energy
-250.2610
eV
Raw total energy
-250.2610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
44.8675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2174_spg70

Decomposition

Ta La

Computed at

2022-05-30 08:27:12.646409

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: agm004465425).

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 agm004465425
data_agm004465425
_cell_length_a     5.90820
_cell_length_b     15.31314
_cell_length_c     9.57181
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       865.99197
_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 0.00000 0.00000 0.66672 1.00000
  La2 La 0.00000 0.00000 0.33328 1.00000
  La3 La 0.25000 0.75000 0.58328 1.00000
  La4 La 0.25000 0.75000 0.91672 1.00000
  La5 La 0.00000 0.50000 0.16672 1.00000
  La6 La 0.00000 0.50000 0.83328 1.00000
  La7 La 0.25000 0.25000 0.08328 1.00000
  La8 La 0.25000 0.25000 0.41672 1.00000
  La9 La 0.50000 0.00000 0.16672 1.00000
  La10 La 0.50000 0.00000 0.83328 1.00000
  La11 La 0.75000 0.75000 0.08328 1.00000
  La12 La 0.75000 0.75000 0.41672 1.00000
  La13 La 0.50000 0.50000 0.66672 1.00000
  La14 La 0.50000 0.50000 0.33328 1.00000
  La15 La 0.75000 0.25000 0.58328 1.00000
  La16 La 0.75000 0.25000 0.91672 1.00000
  Ta1 Ta 0.00000 0.08011 0.00000 1.00000
  Ta2 Ta 0.00000 0.91989 0.00000 1.00000
  Ta3 Ta 0.25000 0.66989 0.25000 1.00000
  Ta4 Ta 0.25000 0.83011 0.25000 1.00000
  Ta5 Ta 0.00000 0.58011 0.50000 1.00000
  Ta6 Ta 0.00000 0.41989 0.50000 1.00000
  Ta7 Ta 0.25000 0.16989 0.75000 1.00000
  Ta8 Ta 0.25000 0.33011 0.75000 1.00000
  Ta9 Ta 0.50000 0.08011 0.50000 1.00000
  Ta10 Ta 0.50000 0.91989 0.50000 1.00000
  Ta11 Ta 0.75000 0.66989 0.75000 1.00000
  Ta12 Ta 0.75000 0.83011 0.75000 1.00000
  Ta13 Ta 0.50000 0.58011 0.00000 1.00000
  Ta14 Ta 0.50000 0.41989 0.00000 1.00000
  Ta15 Ta 0.75000 0.16989 0.25000 1.00000
  Ta16 Ta 0.75000 0.33011 0.25000 1.00000
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