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Ta2CrNO5

Alexandria ALEX

Alex-ID: agm003273637 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Ta2CrNO5
Alex-ID
agm003273637
Elements
4
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
209.50
ų
Cell a
4.7611
Å
Cell b
4.7611
Å
Cell c
9.2425
Å
α angle
90.34
°
β angle
90.34
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2CrNO5
Ta
4.00 · 22.2%
Cr
2.00 · 11.1%
N
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0826
eV/atom
Formation energy
-2.6752
eV/atom
Corrected total energy
-180.2972
eV
Raw total energy
-169.2483
eV

Electronic Structure

Indirect band gap
1.4325
eV
Direct band gap
1.4419
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9917
μB

Additional Information

Prototype ID

ABC2D5_16_spg1

Decomposition

CrN Ta2O5

Computed at

2022-01-14 02:27:41

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: agm003273637).

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 agm003273637
data_agm003273637
_cell_length_a     4.76110
_cell_length_b     4.76110
_cell_length_c     9.24247
_cell_angle_alpha  90.33968
_cell_angle_beta   90.33968
_cell_angle_gamma  90.04386
_cell_volume       209.50144
_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 0.00960 0.00960 0.65589 1.00000
  Ta2 Ta 0.01456 0.01456 0.32586 1.00000
  Ta3 Ta 0.50508 0.50508 0.83311 1.00000
  Ta4 Ta 0.48899 0.48899 0.17031 1.00000
  Cr1 Cr 0.99663 0.99663 0.00004 1.00000
  Cr2 Cr 0.49902 0.49902 0.50138 1.00000
  N1 N 0.19776 0.19776 0.16597 1.00000
  N2 N 0.19631 0.19631 0.50160 1.00000
  O1 O 0.80222 0.80222 0.50471 1.00000
  O2 O 0.80110 0.80110 0.16884 1.00000
  O3 O 0.79616 0.79616 0.83332 1.00000
  O4 O 0.19398 0.19398 0.83181 1.00000
  O5 O 0.69330 0.30078 0.67275 1.00000
  O6 O 0.30078 0.69330 0.67275 1.00000
  O7 O 0.69872 0.30762 0.33153 1.00000
  O8 O 0.30762 0.69872 0.33153 1.00000
  O9 O 0.69193 0.30615 0.99931 1.00000
  O10 O 0.30615 0.69193 0.99931 1.00000
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