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BaTiCr(As2O7)2

Alexandria ALEX

Alex-ID: agm011028005 · Space group: P1 (#1)

Basic Information

Formula
BaTiCr(As2O7)2
Alex-ID
agm011028005
Elements
5
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
330.17
ų
Cell a
5.0531
Å
Cell b
7.4136
Å
Cell c
9.1533
Å
α angle
97.30
°
β angle
86.23
°
γ angle
103.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTiCr(As2O7)2
Ba
1.00 · 4.8%
Ti
1.00 · 4.8%
Cr
1.00 · 4.8%
As
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0789
eV/atom
Formation energy
-2.1624
eV/atom
Corrected total energy
-152.8644
eV
Raw total energy
-141.0194
eV

Electronic Structure

Indirect band gap
1.1834
eV
Direct band gap
1.3029
eV
DOS at Fermi level
-0.0091
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD4E14_1_spg1

Decomposition

BaTi4(AsO4)6 Ba(AsO3)2 CrAsO4 TiO2 As2O3

Computed at

2024-04-09 18:08:36.851064

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: agm011028005).

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 agm011028005
data_agm011028005
_cell_length_a     5.05314
_cell_length_b     7.41356
_cell_length_c     9.15327
_cell_angle_alpha  97.29814
_cell_angle_beta   86.23404
_cell_angle_gamma  103.73628
_cell_volume       330.16703
_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 0.79225 0.24887 0.02366 1.00000
  Ti1 Ti 0.79739 0.25181 0.49904 1.00000
  Cr1 Cr 0.22893 0.76143 0.98556 1.00000
  As1 As 0.65717 0.56067 0.77478 1.00000
  As2 As 0.72592 0.84304 0.24582 1.00000
  As3 As 0.24123 0.14848 0.72584 1.00000
  As4 As 0.39398 0.44422 0.31625 1.00000
  O1 O 0.93807 0.19301 0.68168 1.00000
  O2 O 0.85057 0.03616 0.36846 1.00000
  O3 O 0.92257 0.56381 0.88132 1.00000
  O4 O 0.72038 0.48961 0.59353 1.00000
  O5 O 0.65418 0.33075 0.32224 1.00000
  O6 O 0.43988 0.10700 0.57273 1.00000
  O7 O 0.42163 0.35608 0.83555 1.00000
  O8 O 0.50754 0.69110 0.36259 1.00000
  O9 O 0.54886 0.91193 0.11839 1.00000
  O10 O 0.50713 0.74160 0.80863 1.00000
  O11 O 0.29250 0.39385 0.14109 1.00000
  O12 O 0.16120 0.39085 0.45579 1.00000
  O13 O 0.17094 0.01228 0.86450 1.00000
  O14 O 0.97209 0.73658 0.17265 1.00000
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