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Pm4Tl2Au

Alexandria ALEX

Alex-ID: agm003463530 · Space group: C2/m (#12)

Basic Information

Formula
Pm4Tl2Au
Alex-ID
agm003463530
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.36
ų
Cell a
3.7890
Å
Cell b
7.1437
Å
Cell c
9.1480
Å
α angle
113.97
°
β angle
101.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Tl2Au
Pm
4.00 · 57.1%
Tl
2.00 · 28.6%
Au
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1670
eV/atom
Formation energy
-0.3007
eV/atom
Corrected total energy
-29.1174
eV
Raw total energy
-29.1174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0641
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C4_903_spg12

Decomposition

Pm5Tl4 Pm2Au PmAu

Computed at

2022-02-18 19:33:14.982699

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: agm003463530).

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 agm003463530
data_agm003463530
_cell_length_a     3.78900
_cell_length_b     7.14370
_cell_length_c     9.14800
_cell_angle_alpha  113.97448
_cell_angle_beta   101.95213
_cell_angle_gamma  90.00000
_cell_volume       220.36290
_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 0.91183 0.26407 0.82365 1.00000
  Pm2 Pm 0.08817 0.73593 0.17635 1.00000
  Pm3 Pm 0.62245 0.31172 0.24490 1.00000
  Pm4 Pm 0.37755 0.68828 0.75510 1.00000
  Tl1 Tl 0.74824 0.80186 0.49649 1.00000
  Tl2 Tl 0.25176 0.19814 0.50351 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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