Navigation

HEAS Data Platform · Materials Science Database

Ca3TmV2Cr2O12

Alexandria ALEX

Alex-ID: agm010819641 · Space group: P1 (#1)

Basic Information

Formula
Ca3TmV2Cr2O12
Alex-ID
agm010819641
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
223.83
ų
Cell a
5.3173
Å
Cell b
5.5087
Å
Cell c
7.6421
Å
α angle
90.12
°
β angle
90.11
°
γ angle
90.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3TmV2Cr2O12
Ca
3.00 · 15.0%
Tm
1.00 · 5.0%
V
2.00 · 10.0%
Cr
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
-2.9561
eV/atom
Corrected total energy
-166.5811
eV
Raw total energy
-150.7636
eV

Electronic Structure

Indirect band gap
0.8399
eV
Direct band gap
0.8748
eV
DOS at Fermi level
-0.0867
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Ca3V2O8 CaVO3 TmCrO3 CaCr2O4

Computed at

2024-05-10 07:04:45.649893

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: agm010819641).

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 agm010819641
data_agm010819641
_cell_length_a     5.31731
_cell_length_b     5.50869
_cell_length_c     7.64213
_cell_angle_alpha  90.11676
_cell_angle_beta   90.11273
_cell_angle_gamma  90.71052
_cell_volume       223.83102
_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 0.51300 0.55149 0.25581 1.00000
  Ca2 Ca 0.99153 0.04953 0.25281 1.00000
  Ca3 Ca 0.48668 0.44760 0.74745 1.00000
  Tm1 Tm 0.01426 0.93545 0.74529 1.00000
  V1 V 0.99641 0.49596 0.49876 1.00000
  V2 V 0.50413 0.00190 0.00417 1.00000
  Cr1 Cr 0.00005 0.49774 0.99950 1.00000
  Cr2 Cr 0.50194 0.99993 0.50247 1.00000
  O1 O 0.28372 0.70679 0.55005 1.00000
  O2 O 0.20381 0.19149 0.94748 1.00000
  O3 O 0.69042 0.28721 0.04412 1.00000
  O4 O 0.80365 0.79840 0.45853 1.00000
  O5 O 0.70872 0.30119 0.45822 1.00000
  O6 O 0.78683 0.80284 0.03743 1.00000
  O7 O 0.29366 0.72445 0.94565 1.00000
  O8 O 0.19510 0.19802 0.55554 1.00000
  O9 O 0.42122 0.97707 0.23973 1.00000
  O10 O 0.09019 0.46965 0.25073 1.00000
  O11 O 0.60413 0.02520 0.75655 1.00000
  O12 O 0.91056 0.53809 0.74970 1.00000
Get direct link