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CeTiAs

Alexandria ALEX

Alex-ID: agm002190860 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
CeTiAs
Alex-ID
agm002190860
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
128.45
ų
Cell a
4.0265
Å
Cell b
4.0265
Å
Cell c
8.4176
Å
α angle
103.82
°
β angle
103.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTiAs
As
2.00 · 33.3%
Ce
2.00 · 33.3%
Ti
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0765
eV/atom
Formation energy
-0.8723
eV/atom
Corrected total energy
-42.1905
eV
Raw total energy
-42.1905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
15.8251
Total magnetisation
1.9487
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

Ti CeAs

Computed at

2018-05-26 10:12:20

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: agm002190860).

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 agm002190860
data_agm002190860
_cell_length_a     4.02648
_cell_length_b     4.02648
_cell_length_c     8.41756
_cell_angle_alpha  103.81745
_cell_angle_beta   103.81745
_cell_angle_gamma  90.00364
_cell_volume       128.44989
_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
  As1 As 0.11601 0.11601 0.23230 1.00000
  As2 As 0.88399 0.88399 0.76770 1.00000
  Ce1 Ce 0.67541 0.67541 0.35118 1.00000
  Ce2 Ce 0.32459 0.32459 0.64882 1.00000
  Ti1 Ti 0.00000 0.50000 0.00000 1.00000
  Ti2 Ti 0.50000 0.00000 0.00000 1.00000
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