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Pm4TlAu3

Alexandria ALEX

Alex-ID: agm005952467 · Space group: R-3m (#166)

Basic Information

Formula
Pm4TlAu3
Alex-ID
agm005952467
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
209.23
ų
Cell a
5.2837
Å
Cell b
5.2837
Å
Cell c
9.1757
Å
α angle
73.27
°
β angle
73.27
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4TlAu3
Tl
1.00 · 12.5%
Au
3.00 · 37.5%
Pm
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
-0.6701
eV/atom
Corrected total energy
-36.5619
eV
Raw total energy
-36.5619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
6.0151
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_88_spg166

Decomposition

PmTl PmAu

Computed at

2023-10-03 04:22:49.406883

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: agm005952467).

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 agm005952467
data_agm005952467
_cell_length_a     5.28373
_cell_length_b     5.28373
_cell_length_c     9.17567
_cell_angle_alpha  73.26650
_cell_angle_beta   73.26650
_cell_angle_gamma  60.00000
_cell_volume       209.22595
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.25742 0.25742 0.22774 1.00000
  Au2 Au 0.74258 0.74258 0.77226 1.00000
  Au3 Au 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.87057 0.87057 0.38828 1.00000
  Pm2 Pm 0.38064 0.38064 0.85807 1.00000
  Pm3 Pm 0.12943 0.12943 0.61172 1.00000
  Pm4 Pm 0.61936 0.61936 0.14193 1.00000
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