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Ce3Tl3Fe2

Alexandria ALEX

Alex-ID: agm009985482 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ce3Tl3Fe2
Alex-ID
agm009985482
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.46
ų
Cell a
8.7901
Å
Cell b
8.7901
Å
Cell c
4.9309
Å
α angle
77.56
°
β angle
77.56
°
γ angle
31.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Tl3Fe2
Ce
3.00 · 37.5%
Tl
3.00 · 37.5%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-0.2040
eV/atom
Corrected total energy
-43.4577
eV
Raw total energy
-43.4577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
11.4634
Total magnetisation
1.2320
μB

Additional Information

Prototype ID

A2B3C3_125_spg71

Decomposition

Ce3Tl3Fe2

Computed at

2024-05-03 20:40:00.649819

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: agm009985482).

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 agm009985482
data_agm009985482
_cell_length_a     8.79008
_cell_length_b     8.79008
_cell_length_c     4.93087
_cell_angle_alpha  77.55602
_cell_angle_beta   77.55602
_cell_angle_gamma  31.03816
_cell_volume       191.46442
_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 0.16845 0.16845 0.88792 1.00000
  Ce2 Ce 0.83155 0.83155 0.11208 1.00000
  Ce3 Ce 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.63511 0.63511 0.40403 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Tl3 Tl 0.36489 0.36489 0.59597 1.00000
  Fe1 Fe 0.21159 0.21159 0.45444 1.00000
  Fe2 Fe 0.78841 0.78841 0.54556 1.00000
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