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Ce2(PrTl)3

Alexandria ALEX

Alex-ID: agm003328087 · Space group: Immm (#71)

Basic Information

Formula
Ce2(PrTl)3
Alex-ID
agm003328087
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
241.42
ų
Cell a
4.5701
Å
Cell b
4.9982
Å
Cell c
11.0982
Å
α angle
103.01
°
β angle
101.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2(PrTl)3
Ce
2.00 · 25.0%
Pr
3.00 · 37.5%
Tl
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0650
eV/atom
Formation energy
-0.2292
eV/atom
Corrected total energy
-35.1522
eV
Raw total energy
-35.1522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
16.1871
Total magnetisation
2.0435
μB

Additional Information

Prototype ID

A2B3C3_16_spg71

Decomposition

PrTl Ce

Computed at

2022-01-22 16:14:25.609985

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: agm003328087).

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 agm003328087
data_agm003328087
_cell_length_a     4.57011
_cell_length_b     4.99816
_cell_length_c     11.09817
_cell_angle_alpha  103.01342
_cell_angle_beta   101.88188
_cell_angle_gamma  90.00000
_cell_volume       241.41719
_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 0.74415 0.24415 0.48830 1.00000
  Ce2 Ce 0.25585 0.75585 0.51170 1.00000
  Pr1 Pr 0.62129 0.62129 0.24258 1.00000
  Pr2 Pr 0.37871 0.37871 0.75742 1.00000
  Pr3 Pr 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.13002 0.13002 0.26005 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.86998 0.86998 0.73995 1.00000
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