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HEAS Data Platform · Materials Science Database

Pm3YTl

Alexandria ALEX

Alex-ID: agm005774882 · Space group: Cmcm (#63)

Basic Information

Formula
Pm3YTl
Alex-ID
agm005774882
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
310.12
ų
Cell a
4.8861
Å
Cell b
4.8860
Å
Cell c
13.2179
Å
α angle
90.00
°
β angle
79.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3YTl
Pm
6.00 · 60.0%
Y
2.00 · 20.0%
Tl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0449
eV/atom
Formation energy
-0.1348
eV/atom
Corrected total energy
-47.5103
eV
Raw total energy
-47.5103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5322_spg63

Decomposition

Pm3Y2Tl3 Y5Tl3 Pm

Computed at

2023-07-06 05:00:22.990720

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: agm005774882).

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 agm005774882
data_agm005774882
_cell_length_a     4.88611
_cell_length_b     4.88596
_cell_length_c     13.21791
_cell_angle_alpha  90.00000
_cell_angle_beta   79.34883
_cell_angle_gamma  90.00000
_cell_volume       310.11911
_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 0.77185 0.25000 0.10466 1.00000
  Pm2 Pm 0.37671 0.25000 0.89490 1.00000
  Pm3 Pm 0.57334 0.25000 0.50168 1.00000
  Pm4 Pm 0.27161 0.75000 0.10510 1.00000
  Pm5 Pm 0.87651 0.75000 0.89534 1.00000
  Pm6 Pm 0.07501 0.75000 0.49832 1.00000
  Y1 Y 0.47487 0.75000 0.69860 1.00000
  Y2 Y 0.17347 0.25000 0.30140 1.00000
  Tl1 Tl 0.67119 0.75000 0.30599 1.00000
  Tl2 Tl 0.97718 0.25000 0.69401 1.00000
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