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LaTc(O2F)2

Alexandria ALEX

Alex-ID: agm004852307 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
LaTc(O2F)2
Alex-ID
agm004852307
Elements
4
Sites
16
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
304.15
ų
Cell a
6.4869
Å
Cell b
7.1845
Å
Cell c
6.5261
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTc(O2F)2
La
2.00 · 12.5%
Tc
2.00 · 12.5%
O
8.00 · 50.0%
F
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0530
eV/atom
Formation energy
-2.9661
eV/atom
Corrected total energy
-123.3931
eV
Raw total energy
-117.7748
eV

Electronic Structure

Indirect band gap
2.5179
eV
Direct band gap
2.5382
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_718_spg59

Decomposition

La(TcO4)3 LaF3

Computed at

2023-01-28 01:11:19.956351

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: agm004852307).

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 agm004852307
data_agm004852307
_cell_length_a     6.48689
_cell_length_b     7.18451
_cell_length_c     6.52608
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       304.14832
_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 0.06248 0.39575 0.50000 1.00000
  La2 La 0.56248 0.60425 0.00000 1.00000
  Tc1 Tc 0.56250 0.99826 0.50000 1.00000
  Tc2 Tc 0.06250 0.00174 0.00000 1.00000
  O1 O 0.27754 0.85909 0.00000 1.00000
  O2 O 0.77754 0.14091 0.50000 1.00000
  O3 O 0.34751 0.14097 0.50000 1.00000
  O4 O 0.84751 0.85903 0.00000 1.00000
  O5 O 0.56248 0.85521 0.71327 1.00000
  O6 O 0.06248 0.14479 0.21327 1.00000
  O7 O 0.06248 0.14479 0.78673 1.00000
  O8 O 0.56248 0.85521 0.28673 1.00000
  F1 F 0.31248 0.49996 0.24999 1.00000
  F2 F 0.31248 0.49996 0.75001 1.00000
  F3 F 0.81248 0.50004 0.74999 1.00000
  F4 F 0.81248 0.50004 0.25001 1.00000
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