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Pr3Tl3Cd

Alexandria ALEX

Alex-ID: agm005934026 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Tl3Cd
Alex-ID
agm005934026
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
425.96
ų
Cell a
4.8489
Å
Cell b
6.4178
Å
Cell c
15.0075
Å
α angle
83.34
°
β angle
80.70
°
γ angle
67.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Tl3Cd
Pr
6.00 · 42.9%
Tl
6.00 · 42.9%
Cd
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0486
eV/atom
Formation energy
-0.3318
eV/atom
Corrected total energy
-49.3942
eV
Raw total energy
-49.3942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
12.4361
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_609_spg12

Decomposition

Pr3(TlCd2)2 Pr3Tl5 PrTl

Computed at

2023-08-04 20:10:12.987993

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: agm005934026).

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 agm005934026
data_agm005934026
_cell_length_a     4.84895
_cell_length_b     6.41776
_cell_length_c     15.00751
_cell_angle_alpha  83.34192
_cell_angle_beta   80.70309
_cell_angle_gamma  67.80400
_cell_volume       425.96491
_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 0.53311 0.31609 0.61769 1.00000
  Pr2 Pr 0.46689 0.68391 0.38231 1.00000
  Pr3 Pr 0.26650 0.24620 0.22081 1.00000
  Pr4 Pr 0.73350 0.75380 0.77919 1.00000
  Pr5 Pr 0.40107 0.27678 0.92109 1.00000
  Pr6 Pr 0.59893 0.72322 0.07891 1.00000
  Tl1 Tl 0.86642 0.72001 0.54715 1.00000
  Tl2 Tl 0.13358 0.27999 0.45285 1.00000
  Tl3 Tl 0.12328 0.82671 0.92673 1.00000
  Tl4 Tl 0.87672 0.17329 0.07327 1.00000
  Tl5 Tl 0.98559 0.79799 0.23082 1.00000
  Tl6 Tl 0.01441 0.20201 0.76918 1.00000
  Cd1 Cd 0.76251 0.08905 0.38593 1.00000
  Cd2 Cd 0.23749 0.91095 0.61407 1.00000
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