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CePm2Tl3

Alexandria ALEX

Alex-ID: agm034936433 · Space group: P-3m1 (#164)

Basic Information

Formula
CePm2Tl3
Alex-ID
agm034936433
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
353.27
ų
Cell a
5.5013
Å
Cell b
5.5013
Å
Cell c
13.4785
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm2Tl3
Ce
2.00 · 16.7%
Pm
4.00 · 33.3%
Tl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
-0.3238
eV/atom
Corrected total energy
-48.9535
eV
Raw total energy
-48.9535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
22.6129
Total magnetisation
2.2579
μB

Additional Information

Prototype ID

AB2C3_2307_spg63

Decomposition

PmTl CeTl

Computed at

2025-04-15 04:51:32

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: agm034936433).

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 agm034936433
data_agm034936433
_cell_length_a     5.50130
_cell_length_b     5.50130
_cell_length_c     13.47846
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       353.26527
_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 0.33333 0.66667 0.66512 1.00000
  Ce2 Ce 0.66667 0.33333 0.33488 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Pm2 Pm 0.33333 0.66667 0.16551 1.00000
  Pm3 Pm 0.66667 0.33333 0.83449 1.00000
  Pm4 Pm 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.33333 0.66667 0.41588 1.00000
  Tl2 Tl 0.66667 0.33333 0.08355 1.00000
  Tl3 Tl 0.00000 0.00000 0.75050 1.00000
  Tl4 Tl 0.00000 0.00000 0.24950 1.00000
  Tl5 Tl 0.33333 0.66667 0.91645 1.00000
  Tl6 Tl 0.66667 0.33333 0.58412 1.00000
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