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AcVTcO6

Alexandria ALEX

Alex-ID: agm005083178 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
AcVTcO6
Alex-ID
agm005083178
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
127.01
ų
Cell a
5.2855
Å
Cell b
5.1549
Å
Cell c
5.3416
Å
α angle
88.29
°
β angle
89.17
°
γ angle
60.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcVTcO6
Ac
1.00 · 11.1%
V
1.00 · 11.1%
Tc
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1152
eV/atom
Formation energy
-2.6686
eV/atom
Corrected total energy
-77.3598
eV
Raw total energy
-71.4640
eV

Electronic Structure

Indirect band gap
0.0086
eV
Direct band gap
0.0995
eV
DOS at Fermi level
3.9582
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

AcVO4 TcO2

Computed at

2022-12-22 16:25:28.444731

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: agm005083178).

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 agm005083178
data_agm005083178
_cell_length_a     5.28546
_cell_length_b     5.15490
_cell_length_c     5.34155
_cell_angle_alpha  88.29351
_cell_angle_beta   89.17247
_cell_angle_gamma  60.81731
_cell_volume       127.00677
_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 0.99641 0.00172 0.00005 1.00000
  V1 V 0.67223 0.66388 0.50003 1.00000
  Tc1 Tc 0.32109 0.33942 0.49998 1.00000
  O1 O 0.99916 0.38150 0.29299 1.00000
  O2 O 0.38090 0.00134 0.71033 1.00000
  O3 O 0.62502 0.38013 0.69990 1.00000
  O4 O 0.99918 0.61946 0.70695 1.00000
  O5 O 0.38089 0.61775 0.28967 1.00000
  O6 O 0.62488 0.99485 0.30001 1.00000
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