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Pm2Pr3Tl4

Alexandria ALEX

Alex-ID: agm003336083 · Space group: Cmce (#64)

Basic Information

Formula
Pm2Pr3Tl4
Alex-ID
agm003336083
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
592.72
ų
Cell a
7.4912
Å
Cell b
9.8575
Å
Cell c
8.8575
Å
α angle
90.00
°
β angle
115.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr3Tl4
Pm
4.00 · 22.2%
Pr
6.00 · 33.3%
Tl
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1413
eV/atom
Formation energy
-0.2173
eV/atom
Corrected total energy
-70.5481
eV
Raw total energy
-70.5481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
12.0256
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_315_spg64

Decomposition

Pm5Tl4 PmPrTl2 Pr5Tl3

Computed at

2022-01-30 01:48:00.412240

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: agm003336083).

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 agm003336083
data_agm003336083
_cell_length_a     7.49122
_cell_length_b     9.85752
_cell_length_c     8.85749
_cell_angle_alpha  90.00000
_cell_angle_beta   115.01622
_cell_angle_gamma  90.00000
_cell_volume       592.71931
_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
  Pm1 Pm 0.10554 0.55972 0.21108 1.00000
  Pm2 Pm 0.89446 0.44028 0.78892 1.00000
  Pm3 Pm 0.39446 0.05972 0.78892 1.00000
  Pm4 Pm 0.60554 0.94028 0.21108 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.00000 1.00000
  Pr3 Pr 0.53163 0.75000 0.56326 1.00000
  Pr4 Pr 0.96837 0.25000 0.43674 1.00000
  Pr5 Pr 0.46837 0.25000 0.43674 1.00000
  Pr6 Pr 0.03163 0.75000 0.56326 1.00000
  Tl1 Tl 0.73483 0.75000 0.96967 1.00000
  Tl2 Tl 0.76517 0.25000 0.03033 1.00000
  Tl3 Tl 0.26517 0.25000 0.03033 1.00000
  Tl4 Tl 0.23483 0.75000 0.96967 1.00000
  Tl5 Tl 0.19433 0.97426 0.38866 1.00000
  Tl6 Tl 0.80567 0.02574 0.61134 1.00000
  Tl7 Tl 0.30567 0.47426 0.61134 1.00000
  Tl8 Tl 0.69433 0.52574 0.38866 1.00000
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