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Pm2TlSn

Alexandria ALEX

Alex-ID: agm005607915 · Space group: P2_1/m (#11)

Basic Information

Formula
Pm2TlSn
Alex-ID
agm005607915
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
242.81
ų
Cell a
4.4193
Å
Cell b
6.3296
Å
Cell c
9.3522
Å
α angle
111.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2TlSn
Pm
4.00 · 50.0%
Tl
2.00 · 25.0%
Sn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-0.5832
eV/atom
Corrected total energy
-36.4063
eV
Raw total energy
-36.4063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0264
eV
DOS at Fermi level
7.3435
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_141_spg11

Decomposition

Pm3Tl5 Pm5Sn4 PmTl

Computed at

2023-07-13 13:52:13.624175

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: agm005607915).

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 agm005607915
data_agm005607915
_cell_length_a     4.41931
_cell_length_b     6.32957
_cell_length_c     9.35224
_cell_angle_alpha  111.84856
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       242.81328
_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 0.23121 0.42757 1.00000
  Pm2 Pm 0.25000 0.76879 0.57243 1.00000
  Pm3 Pm 0.25000 0.77469 0.06567 1.00000
  Pm4 Pm 0.75000 0.22531 0.93433 1.00000
  Tl1 Tl 0.75000 0.68656 0.29791 1.00000
  Tl2 Tl 0.25000 0.31344 0.70209 1.00000
  Sn1 Sn 0.25000 0.33022 0.20599 1.00000
  Sn2 Sn 0.75000 0.66978 0.79401 1.00000
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