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CeTiAsF

Alexandria ALEX

Alex-ID: agm063554443 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
CeTiAsF
Alex-ID
agm063554443
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
145.01
ų
Cell a
3.9377
Å
Cell b
3.9377
Å
Cell c
9.3524
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTiAsF
Ce
2.00 · 25.0%
Ti
2.00 · 25.0%
As
2.00 · 25.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-2.1198
eV/atom
Corrected total energy
-56.7564
eV
Raw total energy
-56.7564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
13.8563
Total magnetisation
1.7158
μB

Additional Information

Prototype ID

ABCD_0_spg129

Decomposition

Ti3As CeAs CeF3

Computed at

2024-12-10 19:23:28

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: agm063554443).

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 agm063554443
data_agm063554443
_cell_length_a     3.93769
_cell_length_b     3.93769
_cell_length_c     9.35241
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       145.01310
_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 0.50000 0.00000 0.67365 1.00000
  Ce2 Ce 0.00000 0.50000 0.32635 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  As1 As 0.00000 0.50000 0.80968 1.00000
  As2 As 0.50000 0.00000 0.19032 1.00000
  F1 F 0.00000 0.00000 0.50000 1.00000
  F2 F 0.50000 0.50000 0.50000 1.00000
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