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Ca2TaV(GeO5)2

Alexandria ALEX

Alex-ID: agm011156463 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ca2TaV(GeO5)2
Alex-ID
agm011156463
Elements
5
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
205.58
ų
Cell a
5.5587
Å
Cell b
5.6982
Å
Cell c
7.3662
Å
α angle
105.18
°
β angle
102.17
°
γ angle
106.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2TaV(GeO5)2
Ca
2.00 · 12.5%
Ta
1.00 · 6.3%
V
1.00 · 6.3%
Ge
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.8742
eV/atom
Corrected total energy
-129.7800
eV
Raw total energy
-121.0751
eV

Electronic Structure

Indirect band gap
1.8211
eV
Direct band gap
2.1025
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D2E10_23_spg2

Decomposition

Ca2TaV(GeO5)2

Computed at

2024-12-28 07:47:48

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: agm011156463).

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 agm011156463
data_agm011156463
_cell_length_a     5.55870
_cell_length_b     5.69819
_cell_length_c     7.36616
_cell_angle_alpha  105.17944
_cell_angle_beta   102.16975
_cell_angle_gamma  106.37600
_cell_volume       205.58437
_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 0.16265 0.82434 0.29817 1.00000
  Ca2 Ca 0.83735 0.17566 0.70183 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.18742 0.81863 0.74461 1.00000
  Ge2 Ge 0.81258 0.18137 0.25539 1.00000
  O1 O 0.58755 0.43798 0.75495 1.00000
  O2 O 0.41245 0.56202 0.24505 1.00000
  O3 O 0.89336 0.74408 0.55685 1.00000
  O4 O 0.76774 0.86549 0.09706 1.00000
  O5 O 0.10664 0.25592 0.44315 1.00000
  O6 O 0.23226 0.13451 0.90294 1.00000
  O7 O 0.80182 0.38511 0.10900 1.00000
  O8 O 0.43180 0.83381 0.62390 1.00000
  O9 O 0.19818 0.61489 0.89100 1.00000
  O10 O 0.56820 0.16619 0.37610 1.00000
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