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Ba2La2V2Co(Si4O13)2

Alexandria ALEX

Alex-ID: agm010282115 · Space group: P1 (#1)

Basic Information

Formula
Ba2La2V2Co(Si4O13)2
Alex-ID
agm010282115
Elements
6
Sites
41
Space group
P1 (#1)
Crystal system
triclinic
Volume
581.47
ų
Cell a
7.2103
Å
Cell b
7.2444
Å
Cell c
11.8128
Å
α angle
75.98
°
β angle
76.42
°
γ angle
84.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2La2V2Co(Si4O13)2
Ba
2.00 · 4.9%
La
2.00 · 4.9%
V
2.00 · 4.9%
Co
1.00 · 2.4%
Si
8.00 · 19.5%
O
26.00 · 63.4%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-3.2135
eV/atom
Corrected total energy
-343.1127
eV
Raw total energy
-319.6152
eV

Electronic Structure

Indirect band gap
1.8514
eV
Direct band gap
1.8601
eV
DOS at Fermi level
0.0000
Total magnetisation
5.1155
μB

Additional Information

Prototype ID

AB2C2D2E8F26_0_spg5

Decomposition

BaSi2O5 BaCoSi3O8 La2Si2O7 LaVO4 V2CoO4 SiO2

Computed at

2025-03-01 18:26:18

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: agm010282115).

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 agm010282115
data_agm010282115
_cell_length_a     7.21034
_cell_length_b     7.24440
_cell_length_c     11.81276
_cell_angle_alpha  75.98224
_cell_angle_beta   76.41578
_cell_angle_gamma  84.62691
_cell_volume       581.47161
_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 0.49865 0.99693 0.00146 1.00000
  Ba2 Ba 0.00556 0.49907 0.99715 1.00000
  La1 La 0.19878 0.15029 0.54655 1.00000
  La2 La 0.79958 0.85235 0.45231 1.00000
  V1 V 0.03687 0.05629 0.87132 1.00000
  V2 V 0.96621 0.93769 0.13028 1.00000
  Co1 Co 0.59657 0.41353 0.49793 1.00000
  Si1 Si 0.80544 0.80191 0.75698 1.00000
  Si2 Si 0.19142 0.19444 0.24648 1.00000
  Si3 Si 0.38117 0.36471 0.76406 1.00000
  Si4 Si 0.62228 0.63190 0.23364 1.00000
  Si5 Si 0.40068 0.80281 0.71923 1.00000
  Si6 Si 0.80214 0.40444 0.71643 1.00000
  Si7 Si 0.61203 0.20935 0.27661 1.00000
  Si8 Si 0.19364 0.58085 0.28675 1.00000
  O1 O 0.12849 0.85932 0.01008 1.00000
  O2 O 0.87490 0.13605 0.99170 1.00000
  O3 O 0.90188 0.90515 0.62111 1.00000
  O4 O 0.08346 0.09330 0.38056 1.00000
  O5 O 0.23623 0.23292 0.87327 1.00000
  O6 O 0.75728 0.77712 0.12673 1.00000
  O7 O 0.47065 0.85464 0.57630 1.00000
  O8 O 0.77681 0.50131 0.58112 1.00000
  O9 O 0.56900 0.19975 0.41933 1.00000
  O10 O 0.20336 0.45928 0.41810 1.00000
  O11 O 0.56754 0.82874 0.78926 1.00000
  O12 O 0.85113 0.56635 0.78243 1.00000
  O13 O 0.42815 0.16214 0.22961 1.00000
  O14 O 0.15173 0.43074 0.20775 1.00000
  O15 O 0.59542 0.31258 0.79820 1.00000
  O16 O 0.32120 0.58542 0.77929 1.00000
  O17 O 0.40223 0.67965 0.21154 1.00000
  O18 O 0.68812 0.42062 0.19906 1.00000
  O19 O 0.22378 0.94923 0.75564 1.00000
  O20 O 0.96711 0.23611 0.72635 1.00000
  O21 O 0.77669 0.04775 0.24896 1.00000
  O22 O 0.03336 0.75537 0.27403 1.00000
  O23 O 0.38656 0.33261 0.63288 1.00000
  O24 O 0.63865 0.63604 0.36685 1.00000
  O25 O 0.86205 0.86275 0.86764 1.00000
  O26 O 0.14721 0.12451 0.13505 1.00000
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