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Pr3(ErTl2)2

Alexandria ALEX

Alex-ID: agm005667980 · Space group: P-3m1 (#164)

Basic Information

Formula
Pr3(ErTl2)2
Alex-ID
agm005667980
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
267.17
ų
Cell a
5.4091
Å
Cell b
5.4109
Å
Cell c
10.5394
Å
α angle
89.96
°
β angle
90.00
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(ErTl2)2
Pr
3.00 · 33.3%
Er
2.00 · 22.2%
Tl
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0718
eV/atom
Formation energy
-0.2912
eV/atom
Corrected total energy
-35.5630
eV
Raw total energy
-35.5630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1192_spg164

Decomposition

Pr2Er3Tl4 Pr5Tl3 PrTl

Computed at

2023-06-27 23:41:35.069264

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: agm005667980).

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 agm005667980
data_agm005667980
_cell_length_a     5.40905
_cell_length_b     5.41092
_cell_length_c     10.53936
_cell_angle_alpha  89.96208
_cell_angle_beta   89.99830
_cell_angle_gamma  60.01238
_cell_volume       267.17207
_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
  Pr1 Pr 0.33322 0.33358 0.41949 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.66678 0.66642 0.58051 1.00000
  Er1 Er 0.33352 0.33293 0.77943 1.00000
  Er2 Er 0.66648 0.66707 0.22057 1.00000
  Tl1 Tl 0.66677 0.66645 0.89854 1.00000
  Tl2 Tl 0.99985 0.00033 0.34112 1.00000
  Tl3 Tl 0.00015 0.99967 0.65888 1.00000
  Tl4 Tl 0.33323 0.33355 0.10146 1.00000
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