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Ba2Tm3V2(CoO5)3

Alexandria ALEX

Alex-ID: agm010174448 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ba2Tm3V2(CoO5)3
Alex-ID
agm010174448
Elements
5
Sites
25
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
295.58
ų
Cell a
13.9778
Å
Cell b
13.9778
Å
Cell c
3.8307
Å
α angle
90.00
°
β angle
90.00
°
γ angle
156.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Tm3V2(CoO5)3
Ba
2.00 · 8.0%
Tm
3.00 · 12.0%
V
2.00 · 8.0%
Co
3.00 · 12.0%
O
15.00 · 60.0%

Energy & Stability

Energy above hull
0.3213
eV/atom
Formation energy
-2.5564
eV/atom
Corrected total energy
-195.1526
eV
Raw total energy
-175.6322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3611
eV
DOS at Fermi level
1.3685
Total magnetisation
6.0129
μB

Additional Information

Prototype ID

A2B2C3D3E15_0_spg65

Decomposition

Ba9TmV7O28 TmVO4 Co3O4 Tm2O3 CoO

Computed at

2024-07-12 02:45:58.144052

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: agm010174448).

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 agm010174448
data_agm010174448
_cell_length_a     13.97785
_cell_length_b     13.97785
_cell_length_c     3.83066
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  156.73875
_cell_volume       295.57554
_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
  Ba1 Ba 0.30316 0.69684 0.00000 1.00000
  Ba2 Ba 0.69684 0.30316 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.08188 0.91812 0.00000 1.00000
  Tm3 Tm 0.91812 0.08188 0.00000 1.00000
  V1 V 0.19542 0.80458 0.50000 1.00000
  V2 V 0.80458 0.19542 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.59760 0.40240 0.50000 1.00000
  Co3 Co 0.40240 0.59760 0.50000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.00000 0.50000 0.50000 1.00000
  O3 O 0.50000 0.00000 0.50000 1.00000
  O4 O 0.79994 0.20006 0.00000 1.00000
  O5 O 0.20006 0.79994 0.00000 1.00000
  O6 O 0.58583 0.41417 0.00000 1.00000
  O7 O 0.41417 0.58583 0.00000 1.00000
  O8 O 0.37684 0.07936 0.50000 1.00000
  O9 O 0.92064 0.62316 0.50000 1.00000
  O10 O 0.62316 0.92064 0.50000 1.00000
  O11 O 0.07936 0.37684 0.50000 1.00000
  O12 O 0.82152 0.72311 0.50000 1.00000
  O13 O 0.17848 0.27689 0.50000 1.00000
  O14 O 0.27689 0.17848 0.50000 1.00000
  O15 O 0.72311 0.82152 0.50000 1.00000
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