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Ca3TmV4O12

Alexandria ALEX

Alex-ID: agm010883100 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ca3TmV4O12
Alex-ID
agm010883100
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
225.87
ų
Cell a
5.3515
Å
Cell b
5.5414
Å
Cell c
7.6174
Å
α angle
90.15
°
β angle
90.42
°
γ angle
90.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3TmV4O12
Ca
3.00 · 15.0%
Tm
1.00 · 5.0%
V
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-3.0290
eV/atom
Corrected total energy
-167.0308
eV
Raw total energy
-151.8753
eV

Electronic Structure

Indirect band gap
0.7693
eV
Direct band gap
0.7812
eV
DOS at Fermi level
-0.1326
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB3C4D12_7_spg6

Decomposition

CaVO3 TmVO3

Computed at

2024-04-07 23:02:01

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: agm010883100).

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 agm010883100
data_agm010883100
_cell_length_a     5.35152
_cell_length_b     5.54142
_cell_length_c     7.61738
_cell_angle_alpha  90.14892
_cell_angle_beta   90.42388
_cell_angle_gamma  90.71926
_cell_volume       225.86857
_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
  Ca1 Ca 0.48431 0.44420 0.24820 1.00000
  Ca2 Ca 0.00857 0.95535 0.24860 1.00000
  Ca3 Ca 0.51490 0.55418 0.74883 1.00000
  Tm1 Tm 0.98730 0.06225 0.75205 1.00000
  V1 V 0.00253 0.50307 0.49731 1.00000
  V2 V 0.49855 0.99947 0.00106 1.00000
  V3 V 0.00316 0.50355 0.99807 1.00000
  V4 V 0.49663 0.99883 0.49997 1.00000
  O1 O 0.70978 0.28016 0.55360 1.00000
  O2 O 0.80399 0.80485 0.94625 1.00000
  O3 O 0.28419 0.69223 0.04293 1.00000
  O4 O 0.20381 0.20464 0.45944 1.00000
  O5 O 0.30612 0.70510 0.45745 1.00000
  O6 O 0.19492 0.20076 0.03609 1.00000
  O7 O 0.72025 0.30243 0.95121 1.00000
  O8 O 0.80595 0.80001 0.55575 1.00000
  O9 O 0.58243 0.02464 0.25343 1.00000
  O10 O 0.91554 0.52383 0.25993 1.00000
  O11 O 0.39134 0.97280 0.74709 1.00000
  O12 O 0.08574 0.46766 0.74273 1.00000
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