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Ce3ErTl3

Alexandria ALEX

Alex-ID: agm003547148 · Space group: P6_3/m (#176)

Basic Information

Formula
Ce3ErTl3
Alex-ID
agm003547148
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
398.10
ų
Cell a
5.0946
Å
Cell b
9.4990
Å
Cell c
9.4990
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3ErTl3
Ce
6.00 · 42.9%
Er
2.00 · 14.3%
Tl
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1692
eV/atom
Formation energy
-0.0794
eV/atom
Corrected total energy
-60.0378
eV
Raw total energy
-60.0378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.6794
Total magnetisation
6.5956
μB

Additional Information

Prototype ID

AB3C3_29_spg176

Decomposition

Ce2Tl Er5Tl4 CeTl

Computed at

2022-03-23 09:59:52.438012

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: agm003547148).

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 agm003547148
data_agm003547148
_cell_length_a     5.09459
_cell_length_b     9.49900
_cell_length_c     9.49900
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       398.10303
_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 0.25000 0.78010 0.77433 1.00000
  Ce2 Ce 0.25000 0.22567 0.00576 1.00000
  Ce3 Ce 0.25000 0.99424 0.21990 1.00000
  Ce4 Ce 0.75000 0.21990 0.22567 1.00000
  Ce5 Ce 0.75000 0.77433 0.99424 1.00000
  Ce6 Ce 0.75000 0.00576 0.78010 1.00000
  Er1 Er 0.25000 0.66667 0.33333 1.00000
  Er2 Er 0.75000 0.33333 0.66667 1.00000
  Tl1 Tl 0.75000 0.61555 0.53779 1.00000
  Tl2 Tl 0.75000 0.46221 0.07776 1.00000
  Tl3 Tl 0.75000 0.92224 0.38445 1.00000
  Tl4 Tl 0.25000 0.38445 0.46221 1.00000
  Tl5 Tl 0.25000 0.53779 0.92224 1.00000
  Tl6 Tl 0.25000 0.07776 0.61555 1.00000
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