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AcLaTcO6

Alexandria ALEX

Alex-ID: agm005083227 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
AcLaTcO6
Alex-ID
agm005083227
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
147.94
ų
Cell a
5.7564
Å
Cell b
5.7563
Å
Cell c
5.1556
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLaTcO6
Ac
1.00 · 11.1%
La
1.00 · 11.1%
Tc
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1249
eV/atom
Formation energy
-2.9326
eV/atom
Corrected total energy
-75.5446
eV
Raw total energy
-71.3309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0336
eV
DOS at Fermi level
5.6878
Total magnetisation
1.0125
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

La5(TcO6)2 La6TcO12 Ac2TcO6 La(TcO4)3

Computed at

2022-12-18 05:36:25.497846

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: agm005083227).

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 agm005083227
data_agm005083227
_cell_length_a     5.75636
_cell_length_b     5.75633
_cell_length_c     5.15558
_cell_angle_alpha  90.00078
_cell_angle_beta   89.99877
_cell_angle_gamma  59.99693
_cell_volume       147.94108
_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
  Ac1 Ac 0.99996 1.00000 0.00001 1.00000
  La1 La 0.66663 0.66667 0.50001 1.00000
  Tc1 Tc 0.33332 0.33333 0.49998 1.00000
  O1 O 0.05561 0.32941 0.28624 1.00000
  O2 O 0.32934 0.05567 0.71373 1.00000
  O3 O 0.61493 0.32942 0.71374 1.00000
  O4 O 0.05557 0.61504 0.71370 1.00000
  O5 O 0.32942 0.61494 0.28623 1.00000
  O6 O 0.61499 0.05559 0.28628 1.00000
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