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PrTm3V4O12

Alexandria ALEX

Alex-ID: agm011687802 · Space group: Pm (#6)

Basic Information

Formula
PrTm3V4O12
Alex-ID
agm011687802
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
234.11
ų
Cell a
7.7094
Å
Cell b
5.3367
Å
Cell c
5.6918
Å
α angle
88.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTm3V4O12
Pr
1.00 · 5.0%
Tm
3.00 · 15.0%
V
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-3.2705
eV/atom
Corrected total energy
-179.5803
eV
Raw total energy
-164.4249
eV

Electronic Structure

Indirect band gap
1.4239
eV
Direct band gap
1.4843
eV
DOS at Fermi level
-0.0001
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB3C4D12_7_spg6

Decomposition

TmVO3 PrVO3

Computed at

2024-04-23 02:09:46.012869

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: agm011687802).

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 agm011687802
data_agm011687802
_cell_length_a     7.70941
_cell_length_b     5.33672
_cell_length_c     5.69181
_cell_angle_alpha  88.62307
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.11041
_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
  Pr1 Pr 0.00000 0.52323 0.43330 1.00000
  Tm1 Tm 0.00000 0.98140 0.93410 1.00000
  Tm2 Tm 0.50000 0.47188 0.57964 1.00000
  Tm3 Tm 0.50000 0.01308 0.06346 1.00000
  V1 V 0.74522 0.99851 0.50017 1.00000
  V2 V 0.25307 0.50054 0.00126 1.00000
  V3 V 0.25478 0.99851 0.50017 1.00000
  V4 V 0.74693 0.50054 0.00126 1.00000
  O1 O 0.68299 0.19676 0.80511 1.00000
  O2 O 0.31310 0.30968 0.30962 1.00000
  O3 O 0.19359 0.81698 0.18493 1.00000
  O4 O 0.80119 0.69819 0.70371 1.00000
  O5 O 0.80641 0.81698 0.18493 1.00000
  O6 O 0.19881 0.69819 0.70371 1.00000
  O7 O 0.31701 0.19676 0.80511 1.00000
  O8 O 0.68690 0.30968 0.30962 1.00000
  O9 O 0.00000 0.37491 0.02971 1.00000
  O10 O 0.00000 0.09618 0.54950 1.00000
  O11 O 0.50000 0.62532 0.95278 1.00000
  O12 O 0.50000 0.87267 0.44790 1.00000
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