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CePr6Tl5

Alexandria ALEX

Alex-ID: agm006134091 · Space group: Immm (#71)

Basic Information

Formula
CePr6Tl5
Alex-ID
agm006134091
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
369.27
ų
Cell a
5.1923
Å
Cell b
8.9969
Å
Cell c
9.4588
Å
α angle
118.38
°
β angle
105.94
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr6Tl5
Pr
6.00 · 50.0%
Tl
5.00 · 41.7%
Ce
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
-0.2850
eV/atom
Corrected total energy
-49.8894
eV
Raw total energy
-49.8894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
16.1309
Total magnetisation
1.8912
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Pr5Tl3 PrTl Ce

Computed at

2023-09-16 13:21:02.713465

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: agm006134091).

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 agm006134091
data_agm006134091
_cell_length_a     5.19230
_cell_length_b     8.99690
_cell_length_c     9.45878
_cell_angle_alpha  118.38332
_cell_angle_beta   105.94187
_cell_angle_gamma  90.03937
_cell_volume       369.26788
_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
  Pr1 Pr 0.82908 0.57231 0.65802 1.00000
  Pr2 Pr 0.82912 0.08572 0.65804 1.00000
  Pr3 Pr 0.49995 0.73505 0.99997 1.00000
  Pr4 Pr 0.50005 0.26495 0.00003 1.00000
  Pr5 Pr 0.17088 0.91428 0.34196 1.00000
  Pr6 Pr 0.17092 0.42769 0.34198 1.00000
  Tl1 Tl 0.65189 0.15197 0.30394 1.00000
  Tl2 Tl 0.32913 0.32912 0.65822 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.67087 0.67088 0.34178 1.00000
  Tl5 Tl 0.34811 0.84803 0.69606 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
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