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CeMg3Tl4

Alexandria ALEX

Alex-ID: agm055151981 · Space group: I4/mmm (#139)

Basic Information

Formula
CeMg3Tl4
Alex-ID
agm055151981
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
206.21
ų
Cell a
8.5946
Å
Cell b
8.5946
Å
Cell c
8.5946
Å
α angle
145.16
°
β angle
145.16
°
γ angle
50.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMg3Tl4
Ce
1.00 · 12.5%
Mg
3.00 · 37.5%
Tl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.1262
eV/atom
Corrected total energy
-21.1925
eV
Raw total energy
-21.1925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
9.2113
Total magnetisation
1.0322
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

CeMg3Tl2 Mg2Tl CeTl3

Computed at

2025-02-02 09:23:24

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: agm055151981).

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 agm055151981
data_agm055151981
_cell_length_a     8.59458
_cell_length_b     8.59458
_cell_length_c     8.59458
_cell_angle_alpha  145.15805
_cell_angle_beta   145.15805
_cell_angle_gamma  50.09906
_cell_volume       206.20957
_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 0.50000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.74276 0.74276 1.00000 1.00000
  Mg3 Mg 0.25724 0.25724 0.00000 1.00000
  Tl1 Tl 0.86698 0.36698 0.50000 1.00000
  Tl2 Tl 0.13302 0.63302 0.50000 1.00000
  Tl3 Tl 0.63302 0.13302 0.50000 1.00000
  Tl4 Tl 0.36698 0.86698 0.50000 1.00000
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