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Pm2Tl3Ag

Alexandria ALEX

Alex-ID: agm005636632 · Space group: Fmmm (#69)

Basic Information

Formula
Pm2Tl3Ag
Alex-ID
agm005636632
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
322.69
ų
Cell a
6.2317
Å
Cell b
6.2317
Å
Cell c
9.4724
Å
α angle
103.15
°
β angle
103.15
°
γ angle
107.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Tl3Ag
Pm
4.00 · 33.3%
Tl
6.00 · 50.0%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0623
eV/atom
Formation energy
-0.2636
eV/atom
Corrected total energy
-42.0660
eV
Raw total energy
-42.0660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
9.0020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_769_spg69

Decomposition

PmTlAg Pm3Tl5 PmTl3

Computed at

2023-08-07 02:42:45.451224

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: agm005636632).

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 agm005636632
data_agm005636632
_cell_length_a     6.23166
_cell_length_b     6.23167
_cell_length_c     9.47242
_cell_angle_alpha  103.15309
_cell_angle_beta   103.15308
_cell_angle_gamma  107.95179
_cell_volume       322.68548
_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 0.25000 0.75000 0.50000 1.00000
  Pm2 Pm 0.74858 0.74858 0.00000 1.00000
  Pm3 Pm 0.75000 0.25000 0.50000 1.00000
  Pm4 Pm 0.25142 0.25142 1.00000 1.00000
  Tl1 Tl 0.34380 0.82838 0.17218 1.00000
  Tl2 Tl 0.17162 0.65620 0.82782 1.00000
  Tl3 Tl 0.65620 0.17162 0.82782 1.00000
  Tl4 Tl 0.82838 0.34380 0.17218 1.00000
  Tl5 Tl 0.17062 0.17062 0.34123 1.00000
  Tl6 Tl 0.82938 0.82938 0.65877 1.00000
  Ag1 Ag 0.66771 0.66771 0.33542 1.00000
  Ag2 Ag 0.33229 0.33229 0.66458 1.00000
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