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Ac3CeTl3

Alexandria ALEX

Alex-ID: agm003545559 · Space group: C2/m (#12)

Basic Information

Formula
Ac3CeTl3
Alex-ID
agm003545559
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
510.38
ų
Cell a
7.1714
Å
Cell b
7.1714
Å
Cell c
10.3942
Å
α angle
91.18
°
β angle
91.18
°
γ angle
107.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3CeTl3
Ac
6.00 · 42.9%
Ce
2.00 · 14.3%
Tl
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1464
eV/atom
Formation energy
-0.1640
eV/atom
Corrected total energy
-53.0127
eV
Raw total energy
-53.0127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
24.0555
Total magnetisation
2.7731
μB

Additional Information

Prototype ID

AB3C3_296_spg12

Decomposition

Ce AcTl

Computed at

2022-03-23 11:45:24.708932

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: agm003545559).

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 agm003545559
data_agm003545559
_cell_length_a     7.17142
_cell_length_b     7.17142
_cell_length_c     10.39424
_cell_angle_alpha  91.18232
_cell_angle_beta   91.18232
_cell_angle_gamma  107.18984
_cell_volume       510.38140
_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
  Ac1 Ac 0.58820 0.58820 0.31166 1.00000
  Ac2 Ac 0.17671 0.82329 0.50000 1.00000
  Ac3 Ac 0.82329 0.17671 0.50000 1.00000
  Ac4 Ac 0.23282 0.76718 0.00000 1.00000
  Ac5 Ac 0.76718 0.23282 0.00000 1.00000
  Ac6 Ac 0.41180 0.41180 0.68834 1.00000
  Ce1 Ce 0.71604 0.71604 0.95806 1.00000
  Ce2 Ce 0.28396 0.28396 0.04194 1.00000
  Tl1 Tl 0.97688 0.97688 0.22639 1.00000
  Tl2 Tl 0.93840 0.52763 0.73759 1.00000
  Tl3 Tl 0.52763 0.93840 0.73759 1.00000
  Tl4 Tl 0.06160 0.47237 0.26241 1.00000
  Tl5 Tl 0.47237 0.06160 0.26241 1.00000
  Tl6 Tl 0.02312 0.02312 0.77361 1.00000
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