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CeEr2TlFe

Alexandria ALEX

Alex-ID: agm045676307 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CeEr2TlFe
Alex-ID
agm045676307
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
252.15
ų
Cell a
6.9870
Å
Cell b
4.9133
Å
Cell c
8.3135
Å
α angle
90.00
°
β angle
117.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeEr2TlFe
Ce
2.00 · 20.0%
Er
4.00 · 40.0%
Tl
2.00 · 20.0%
Fe
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-0.2279
eV/atom
Corrected total energy
-54.0561
eV
Raw total energy
-54.0561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1521_spg11

Decomposition

Ce2ErTlFe Er8Tl3Fe Er5Tl4 CeFe

Computed at

2025-02-25 08:40:17

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: agm045676307).

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 agm045676307
data_agm045676307
_cell_length_a     6.98698
_cell_length_b     4.91333
_cell_length_c     8.31352
_cell_angle_alpha  90.00000
_cell_angle_beta   117.93346
_cell_angle_gamma  90.00000
_cell_volume       252.14611
_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 0.42270 0.25000 0.10836 1.00000
  Ce2 Ce 0.57730 0.75000 0.89164 1.00000
  Er1 Er 0.76112 0.75000 0.40680 1.00000
  Er2 Er 0.21172 0.75000 0.26571 1.00000
  Er3 Er 0.23888 0.25000 0.59320 1.00000
  Er4 Er 0.78828 0.25000 0.73429 1.00000
  Tl1 Tl 0.91162 0.25000 0.17140 1.00000
  Tl2 Tl 0.08838 0.75000 0.82860 1.00000
  Fe1 Fe 0.46478 0.25000 0.37484 1.00000
  Fe2 Fe 0.53522 0.75000 0.62516 1.00000
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