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Pm4PrTl2

Alexandria ALEX

Alex-ID: agm003445274 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm4PrTl2
Alex-ID
agm003445274
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
230.88
ų
Cell a
6.0572
Å
Cell b
6.0572
Å
Cell c
7.6121
Å
α angle
113.44
°
β angle
113.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4PrTl2
Pm
4.00 · 57.1%
Pr
1.00 · 14.3%
Tl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3767
eV/atom
Formation energy
0.1396
eV/atom
Corrected total energy
-27.5417
eV
Raw total energy
-27.5417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8057
Total magnetisation
0.2951
μB

Additional Information

Prototype ID

AB2C4_942_spg121

Decomposition

Pm2Tl Pr5Tl3 Pm

Computed at

2022-02-18 22:11:13.269173

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: agm003445274).

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 agm003445274
data_agm003445274
_cell_length_a     6.05717
_cell_length_b     6.05717
_cell_length_c     7.61206
_cell_angle_alpha  113.44487
_cell_angle_beta   113.44487
_cell_angle_gamma  90.00000
_cell_volume       230.87656
_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 0.75000 0.25000 0.50000 1.00000
  Pm2 Pm 0.25000 0.75000 0.50000 1.00000
  Pm3 Pm 0.50000 0.00000 0.00000 1.00000
  Pm4 Pm 0.00000 0.50000 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.63377 0.63377 0.26754 1.00000
  Tl2 Tl 0.36623 0.36623 0.73246 1.00000
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