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PmTmTl4

Alexandria ALEX

Alex-ID: agm003752007 · Space group: P4/mmm (#123)

Basic Information

Formula
PmTmTl4
Alex-ID
agm003752007
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
195.10
ų
Cell a
5.1252
Å
Cell b
5.1274
Å
Cell c
7.4242
Å
α angle
89.97
°
β angle
89.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTmTl4
Pm
1.00 · 16.7%
Tm
1.00 · 16.7%
Tl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2981
eV/atom
Formation energy
-0.0051
eV/atom
Corrected total energy
-18.7176
eV
Raw total energy
-18.7176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
4.6975
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_169_spg123

Decomposition

TmTl PmTl3

Computed at

2022-04-18 20:49:15.840037

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: agm003752007).

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 agm003752007
data_agm003752007
_cell_length_a     5.12521
_cell_length_b     5.12735
_cell_length_c     7.42420
_cell_angle_alpha  89.97380
_cell_angle_beta   89.97908
_cell_angle_gamma  90.00449
_cell_volume       195.09877
_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 0.50128 0.49728 0.99816 1.00000
  Tm1 Tm 0.00130 0.99735 0.49817 1.00000
  Tl1 Tl 0.50141 0.99706 0.26168 1.00000
  Tl2 Tl 0.50116 0.99744 0.73458 1.00000
  Tl3 Tl 0.00145 0.49713 0.73434 1.00000
  Tl4 Tl 0.00118 0.49746 0.26190 1.00000
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