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Ca3CeTl4

Alexandria ALEX

Alex-ID: agm050659880 · Space group: Cmmm (#65)

Basic Information

Formula
Ca3CeTl4
Alex-ID
agm050659880
Elements
3
Sites
16
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
474.72
ų
Cell a
5.4816
Å
Cell b
7.8457
Å
Cell c
11.0381
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3CeTl4
Ca
6.00 · 37.5%
Ce
2.00 · 12.5%
Tl
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.3872
eV/atom
Corrected total energy
-49.0051
eV
Raw total energy
-49.0051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
21.3687
Total magnetisation
2.0992
μB

Additional Information

Prototype ID

AB3C4_1486_spg8

Decomposition

Ca5CeTl6 CeTl

Computed at

2024-12-02 23:48:06

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: agm050659880).

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 agm050659880
data_agm050659880
_cell_length_a     5.48161
_cell_length_b     7.84574
_cell_length_c     11.03809
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       474.71817
_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
  Ca1 Ca 0.49991 0.00000 0.31438 1.00000
  Ca2 Ca 0.00005 0.00000 0.55931 1.00000
  Ca3 Ca 0.99989 0.50000 0.56936 1.00000
  Ca4 Ca 0.50009 0.50000 0.81438 1.00000
  Ca5 Ca 0.99995 0.50000 0.05931 1.00000
  Ca6 Ca 0.00011 0.00000 0.06936 1.00000
  Ce1 Ce 0.49976 0.50000 0.31420 1.00000
  Ce2 Ce 0.50024 0.00000 0.81420 1.00000
  Tl1 Tl 0.99979 0.25153 0.31435 1.00000
  Tl2 Tl 0.99979 0.74847 0.31435 1.00000
  Tl3 Tl 0.50003 0.24988 0.06428 1.00000
  Tl4 Tl 0.50003 0.75012 0.06428 1.00000
  Tl5 Tl 0.00021 0.24847 0.81435 1.00000
  Tl6 Tl 0.00021 0.75153 0.81435 1.00000
  Tl7 Tl 0.49997 0.74988 0.56428 1.00000
  Tl8 Tl 0.49997 0.25012 0.56428 1.00000
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