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Ac2CrTeO8

Alexandria ALEX

Alex-ID: agm004901034 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ac2CrTeO8
Alex-ID
agm004901034
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
184.31
ų
Cell a
6.2850
Å
Cell b
5.4195
Å
Cell c
6.0513
Å
α angle
103.20
°
β angle
77.29
°
γ angle
111.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2CrTeO8
Ac
2.00 · 16.7%
Cr
1.00 · 8.3%
Te
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1018
eV/atom
Formation energy
-2.6693
eV/atom
Corrected total energy
-92.6787
eV
Raw total energy
-85.0473
eV

Electronic Structure

Indirect band gap
0.9663
eV
Direct band gap
1.0008
eV
DOS at Fermi level
-0.0088
Total magnetisation
1.9982
μB

Additional Information

Prototype ID

ABC2D8_486_spg2

Decomposition

AcCrO4 AcCrTeO6 Ac2TeO6

Computed at

2023-01-06 07:25:42.066712

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: agm004901034).

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 agm004901034
data_agm004901034
_cell_length_a     6.28504
_cell_length_b     5.41949
_cell_length_c     6.05127
_cell_angle_alpha  103.20498
_cell_angle_beta   77.29392
_cell_angle_gamma  111.72326
_cell_volume       184.31487
_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
  Ac1 Ac 0.65124 0.37136 0.68145 1.00000
  Ac2 Ac 0.34876 0.62864 0.31855 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  O1 O 0.06481 0.79499 0.19133 1.00000
  O2 O 0.68515 0.75726 0.01780 1.00000
  O3 O 0.93714 0.22176 0.30777 1.00000
  O4 O 0.93519 0.20501 0.80867 1.00000
  O5 O 0.31485 0.24274 0.98220 1.00000
  O6 O 0.06286 0.77824 0.69223 1.00000
  O7 O 0.68247 0.78931 0.52840 1.00000
  O8 O 0.31753 0.21069 0.47160 1.00000
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