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Tc(MoO3)2

Alexandria ALEX

Alex-ID: agm005648698 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Tc(MoO3)2
Alex-ID
agm005648698
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
215.52
ų
Cell a
4.7320
Å
Cell b
4.7320
Å
Cell c
9.6251
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc(MoO3)2
Tc
2.00 · 11.1%
Mo
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0760
eV/atom
Formation energy
-1.9977
eV/atom
Corrected total energy
-159.5143
eV
Raw total energy
-136.9628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1381
eV
DOS at Fermi level
1.0871
Total magnetisation
14.0536
μB

Additional Information

Prototype ID

AB2C6_24_spg136

Decomposition

MoO2 TcO2

Computed at

2023-07-09 01:26:09.433473

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: agm005648698).

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 agm005648698
data_agm005648698
_cell_length_a     4.73200
_cell_length_b     4.73200
_cell_length_c     9.62505
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.52252
_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
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Tc2 Tc 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.50000 0.50000 0.33423 1.00000
  Mo2 Mo 0.50000 0.50000 0.66577 1.00000
  Mo3 Mo 0.00000 0.00000 0.16577 1.00000
  Mo4 Mo 0.00000 0.00000 0.83423 1.00000
  O1 O 0.69527 0.69527 0.16277 1.00000
  O2 O 0.69527 0.69527 0.83723 1.00000
  O3 O 0.69999 0.69999 0.50000 1.00000
  O4 O 0.80001 0.19999 0.00000 1.00000
  O5 O 0.80473 0.19527 0.33723 1.00000
  O6 O 0.80473 0.19527 0.66277 1.00000
  O7 O 0.19527 0.80473 0.33723 1.00000
  O8 O 0.19527 0.80473 0.66277 1.00000
  O9 O 0.19999 0.80001 0.00000 1.00000
  O10 O 0.30001 0.30001 0.50000 1.00000
  O11 O 0.30473 0.30473 0.16277 1.00000
  O12 O 0.30473 0.30473 0.83723 1.00000
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