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Pm6ErTl4

Alexandria ALEX

Alex-ID: agm003662453 · Space group: I-42m (#121)

Basic Information

Formula
Pm6ErTl4
Alex-ID
agm003662453
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
362.91
ų
Cell a
9.6254
Å
Cell b
9.6254
Å
Cell c
9.6254
Å
α angle
57.62
°
β angle
140.16
°
γ angle
140.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6ErTl4
Pm
6.00 · 54.5%
Er
1.00 · 9.1%
Tl
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1350
eV/atom
Formation energy
-0.1637
eV/atom
Corrected total energy
-44.3327
eV
Raw total energy
-44.3327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
10.0524
Total magnetisation
1.3705
μB

Additional Information

Prototype ID

AB4C6_73_spg8

Decomposition

Pm3Er2Tl3 Pm5Tl4 Pm2Tl

Computed at

2022-04-26 12:43:39.935045

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: agm003662453).

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 agm003662453
data_agm003662453
_cell_length_a     9.62539
_cell_length_b     9.62539
_cell_length_c     9.62539
_cell_angle_alpha  57.61802
_cell_angle_beta   140.15501
_cell_angle_gamma  140.15501
_cell_volume       362.91283
_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 0.00000 0.91584 0.44194 1.00000
  Pm2 Pm 0.00000 0.44194 0.91584 1.00000
  Pm3 Pm 0.52611 0.08416 0.08416 1.00000
  Pm4 Pm 0.50000 0.00000 0.50000 1.00000
  Pm5 Pm 0.47389 0.55806 0.55806 1.00000
  Pm6 Pm 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.10828 0.62399 1.00000
  Tl2 Tl 0.48429 0.37601 0.37601 1.00000
  Tl3 Tl 0.00000 0.62399 0.10828 1.00000
  Tl4 Tl 0.51571 0.89172 0.89172 1.00000
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