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CeTaTiAs2O9

Alexandria ALEX

Alex-ID: agm010941274 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
CeTaTiAs2O9
Alex-ID
agm010941274
Elements
5
Sites
28
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
409.73
ų
Cell a
5.5230
Å
Cell b
5.5265
Å
Cell c
13.4246
Å
α angle
90.00
°
β angle
90.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTaTiAs2O9
Ce
2.00 · 7.1%
Ta
2.00 · 7.1%
Ti
2.00 · 7.1%
As
4.00 · 14.3%
O
18.00 · 64.3%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-2.8581
eV/atom
Corrected total energy
-239.2361
eV
Raw total energy
-226.5948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
13.3271
Total magnetisation
1.7711
μB

Additional Information

Prototype ID

ABCD2E9_23_spg4

Decomposition

CeO2 Ta2O5 TiO2 As2O3 As

Computed at

2025-01-21 17:31:06

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: agm010941274).

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 agm010941274
data_agm010941274
_cell_length_a     5.52296
_cell_length_b     5.52652
_cell_length_c     13.42455
_cell_angle_alpha  90.00000
_cell_angle_beta   90.62671
_cell_angle_gamma  90.00000
_cell_volume       409.72982
_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
  Ce1 Ce 0.24169 0.91774 0.50054 1.00000
  Ce2 Ce 0.75831 0.41774 0.49946 1.00000
  Ta1 Ta 0.75384 0.90468 0.65588 1.00000
  Ta2 Ta 0.24616 0.40468 0.34412 1.00000
  Ti1 Ti 0.74811 0.90838 0.34313 1.00000
  Ti2 Ti 0.25189 0.40838 0.65687 1.00000
  As1 As 0.12172 0.23287 0.09727 1.00000
  As2 As 0.44682 0.26580 0.89625 1.00000
  As3 As 0.87828 0.73287 0.90273 1.00000
  As4 As 0.55318 0.76580 0.10375 1.00000
  O1 O 0.73356 0.90401 0.00298 1.00000
  O2 O 0.27803 0.94632 0.08867 1.00000
  O3 O 0.26644 0.40401 0.99702 1.00000
  O4 O 0.72197 0.44632 0.91133 1.00000
  O5 O 0.80973 0.89088 0.50080 1.00000
  O6 O 0.19027 0.39088 0.49920 1.00000
  O7 O 0.98380 0.64114 0.35153 1.00000
  O8 O 0.99382 0.63845 0.64529 1.00000
  O9 O 0.01620 0.14114 0.64847 1.00000
  O10 O 0.00618 0.13845 0.35471 1.00000
  O11 O 0.48651 0.66149 0.38099 1.00000
  O12 O 0.49223 0.66206 0.61411 1.00000
  O13 O 0.51349 0.16149 0.61901 1.00000
  O14 O 0.50777 0.16206 0.38589 1.00000
  O15 O 0.69037 0.92292 0.20858 1.00000
  O16 O 0.71547 0.87396 0.79688 1.00000
  O17 O 0.30963 0.42292 0.79142 1.00000
  O18 O 0.28453 0.37396 0.20312 1.00000
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