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Ca4TaCr3(GeO5)4

Alexandria ALEX

Alex-ID: agm010998636 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ca4TaCr3(GeO5)4
Alex-ID
agm010998636
Elements
5
Sites
32
Space group
P-1 (#2)
Crystal system
triclinic
Volume
397.55
ų
Cell a
6.7258
Å
Cell b
7.9166
Å
Cell c
8.0471
Å
α angle
68.48
°
β angle
87.55
°
γ angle
85.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4TaCr3(GeO5)4
Ca
4.00 · 12.5%
Ta
1.00 · 3.1%
Cr
3.00 · 9.4%
Ge
4.00 · 12.5%
O
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
-2.6674
eV/atom
Corrected total energy
-251.7205
eV
Raw total energy
-231.6357
eV

Electronic Structure

Indirect band gap
0.8241
eV
Direct band gap
0.8241
eV
DOS at Fermi level
-0.1878
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

AB3C4D4E20_1_spg2

Decomposition

CaTa2O6 Ca3Cr2(GeO4)3 TaCrO4 CaCrO4 GeO2

Computed at

2025-02-02 16:16:31

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: agm010998636).

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 agm010998636
data_agm010998636
_cell_length_a     6.72579
_cell_length_b     7.91660
_cell_length_c     8.04714
_cell_angle_alpha  68.48137
_cell_angle_beta   87.54730
_cell_angle_gamma  85.96412
_cell_volume       397.55258
_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 0.35261 0.46920 0.80849 1.00000
  Ca2 Ca 0.86421 0.96308 0.30960 1.00000
  Ca3 Ca 0.13579 0.03692 0.69040 1.00000
  Ca4 Ca 0.64739 0.53080 0.19151 1.00000
  Ta1 Ta 0.50000 0.00000 0.00000 1.00000
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  Cr2 Cr 0.24714 0.25515 0.25472 1.00000
  Cr3 Cr 0.75286 0.74485 0.74528 1.00000
  Ge1 Ge 0.11918 0.68750 0.06235 1.00000
  Ge2 Ge 0.62944 0.19350 0.55372 1.00000
  Ge3 Ge 0.37056 0.80650 0.44628 1.00000
  Ge4 Ge 0.88082 0.31250 0.93765 1.00000
  O1 O 0.54321 0.84146 0.26195 1.00000
  O2 O 0.05136 0.33203 0.76089 1.00000
  O3 O 0.31122 0.51249 0.10743 1.00000
  O4 O 0.81206 0.01000 0.60243 1.00000
  O5 O 0.94864 0.66797 0.23911 1.00000
  O6 O 0.45679 0.15854 0.73805 1.00000
  O7 O 0.18794 0.99000 0.39757 1.00000
  O8 O 0.68878 0.48751 0.89257 1.00000
  O9 O 0.52552 0.21377 0.34735 1.00000
  O10 O 0.02709 0.71122 0.85038 1.00000
  O11 O 0.76701 0.09908 0.99779 1.00000
  O12 O 0.26953 0.59397 0.50081 1.00000
  O13 O 0.97291 0.28878 0.14962 1.00000
  O14 O 0.47448 0.78623 0.65265 1.00000
  O15 O 0.73047 0.40603 0.49919 1.00000
  O16 O 0.23299 0.90092 0.00221 1.00000
  O17 O 0.13636 0.30400 0.44209 1.00000
  O18 O 0.63811 0.80480 0.94123 1.00000
  O19 O 0.36189 0.19520 0.05877 1.00000
  O20 O 0.86364 0.69600 0.55791 1.00000
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