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Pm(Er3Tl4)2

Alexandria ALEX

Alex-ID: agm072139598 · Space group: R-3 (#148)

Basic Information

Formula
Pm(Er3Tl4)2
Alex-ID
agm072139598
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
441.70
ų
Cell a
7.9954
Å
Cell b
7.9954
Å
Cell c
7.9954
Å
α angle
70.81
°
β angle
70.81
°
γ angle
70.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Er3Tl4)2
Pm
1.00 · 6.7%
Er
6.00 · 40.0%
Tl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1535
eV/atom
Formation energy
-0.1650
eV/atom
Corrected total energy
-53.5330
eV
Raw total energy
-53.5330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3852
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

ErTl Pm3Tl5 PmTl3

Computed at

2024-10-07 03:02:24.930192

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: agm072139598).

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 agm072139598
data_agm072139598
_cell_length_a     7.99537
_cell_length_b     7.99537
_cell_length_c     7.99537
_cell_angle_alpha  70.80691
_cell_angle_beta   70.80691
_cell_angle_gamma  70.80691
_cell_volume       441.69757
_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 0.00000 0.00000 1.00000
  Er1 Er 0.16375 0.66037 0.41901 1.00000
  Er2 Er 0.41901 0.16375 0.66037 1.00000
  Er3 Er 0.66037 0.41901 0.16375 1.00000
  Er4 Er 0.83625 0.33963 0.58099 1.00000
  Er5 Er 0.58099 0.83625 0.33963 1.00000
  Er6 Er 0.33963 0.58099 0.83625 1.00000
  Tl1 Tl 0.29463 0.29463 0.29463 1.00000
  Tl2 Tl 0.70537 0.70537 0.70537 1.00000
  Tl3 Tl 0.83426 0.03648 0.41646 1.00000
  Tl4 Tl 0.41646 0.83426 0.03648 1.00000
  Tl5 Tl 0.03648 0.41646 0.83426 1.00000
  Tl6 Tl 0.16574 0.96352 0.58354 1.00000
  Tl7 Tl 0.58354 0.16574 0.96352 1.00000
  Tl8 Tl 0.96352 0.58354 0.16574 1.00000
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