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Pm3YTl2

Alexandria ALEX

Alex-ID: agm005607490 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Pm3YTl2
Alex-ID
agm005607490
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
366.60
ų
Cell a
5.2147
Å
Cell b
6.8744
Å
Cell c
10.2267
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3YTl2
Pm
6.00 · 50.0%
Y
2.00 · 16.7%
Tl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-0.2804
eV/atom
Corrected total energy
-54.2596
eV
Raw total energy
-54.2596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
13.3399
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_896_spg11

Decomposition

Pm3Y2Tl3 Pm2Tl Pm

Computed at

2023-08-25 09:50:50.377852

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: agm005607490).

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 agm005607490
data_agm005607490
_cell_length_a     5.21465
_cell_length_b     6.87436
_cell_length_c     10.22672
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       366.60133
_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 0.00000 0.45142 0.95962 1.00000
  Pm2 Pm 0.00000 0.95142 0.04038 1.00000
  Pm3 Pm 0.50000 0.68154 0.18742 1.00000
  Pm4 Pm 0.50000 0.18154 0.81258 1.00000
  Pm5 Pm 0.00000 0.32042 0.31916 1.00000
  Pm6 Pm 0.00000 0.82042 0.68084 1.00000
  Y1 Y 0.50000 0.54488 0.54163 1.00000
  Y2 Y 0.50000 0.04488 0.45837 1.00000
  Tl1 Tl 0.50000 0.70683 0.86241 1.00000
  Tl2 Tl 0.50000 0.20683 0.13759 1.00000
  Tl3 Tl 0.00000 0.29491 0.63466 1.00000
  Tl4 Tl 0.00000 0.79491 0.36534 1.00000
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