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Ta2CrO8

Alexandria ALEX

Alex-ID: agm005247034 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ta2CrO8
Alex-ID
agm005247034
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
257.96
ų
Cell a
10.5513
Å
Cell b
10.5513
Å
Cell c
4.8786
Å
α angle
85.53
°
β angle
85.53
°
γ angle
28.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2CrO8
Ta
4.00 · 18.2%
Cr
2.00 · 9.1%
O
16.00 · 72.7%

Energy & Stability

Energy above hull
0.2366
eV/atom
Formation energy
-2.4650
eV/atom
Corrected total energy
-200.2188
eV
Raw total energy
-184.9561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.8818
Total magnetisation
0.4203
μB

Additional Information

Prototype ID

AB2C8_1282_spg15

Decomposition

Cr5O12 Cr2O7 Ta2O5

Computed at

2023-05-09 08:06:56.856971

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: agm005247034).

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 agm005247034
data_agm005247034
_cell_length_a     10.55134
_cell_length_b     10.55134
_cell_length_c     4.87858
_cell_angle_alpha  85.52855
_cell_angle_beta   85.52855
_cell_angle_gamma  28.45630
_cell_volume       257.95993
_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
  Ta1 Ta 0.34637 0.91450 0.22097 1.00000
  Ta2 Ta 0.08550 0.65363 0.27903 1.00000
  Ta3 Ta 0.65363 0.08550 0.77903 1.00000
  Ta4 Ta 0.91450 0.34637 0.72097 1.00000
  Cr1 Cr 0.68176 0.31824 0.25000 1.00000
  Cr2 Cr 0.31824 0.68176 0.75000 1.00000
  O1 O 0.18994 0.94624 0.58949 1.00000
  O2 O 0.05376 0.81006 0.91051 1.00000
  O3 O 0.81006 0.05376 0.41051 1.00000
  O4 O 0.94624 0.18994 0.08949 1.00000
  O5 O 0.41086 0.67766 0.08807 1.00000
  O6 O 0.32234 0.58914 0.41193 1.00000
  O7 O 0.58914 0.32234 0.91193 1.00000
  O8 O 0.67766 0.41086 0.58807 1.00000
  O9 O 0.20994 0.15223 0.92682 1.00000
  O10 O 0.84777 0.79006 0.57318 1.00000
  O11 O 0.66556 0.65074 0.95540 1.00000
  O12 O 0.34926 0.33444 0.54460 1.00000
  O13 O 0.33444 0.34926 0.04460 1.00000
  O14 O 0.65074 0.66556 0.45540 1.00000
  O15 O 0.15223 0.20994 0.42682 1.00000
  O16 O 0.79006 0.84777 0.07318 1.00000
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