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PrEr5TlIn2

Alexandria ALEX

Alex-ID: agm005176926 · Space group: I4/mcm (#140)

Basic Information

Formula
PrEr5TlIn2
Alex-ID
agm005176926
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
515.14
ų
Cell a
8.5245
Å
Cell b
8.5245
Å
Cell c
9.3053
Å
α angle
117.26
°
β angle
117.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrEr5TlIn2
Pr
2.00 · 11.1%
Er
10.00 · 55.6%
Tl
2.00 · 11.1%
In
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2874
eV/atom
Formation energy
-0.0332
eV/atom
Corrected total energy
-71.6058
eV
Raw total energy
-71.6058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0802
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

PrEr8 Er2In Pr5Tl3 Pr2Er3Tl4

Computed at

2023-01-07 22:36:53.902285

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: agm005176926).

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 agm005176926
data_agm005176926
_cell_length_a     8.52449
_cell_length_b     8.52449
_cell_length_c     9.30527
_cell_angle_alpha  117.26113
_cell_angle_beta   117.26113
_cell_angle_gamma  90.00000
_cell_volume       515.13906
_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 0.25000 0.75000 0.50000 1.00000
  Pr2 Pr 0.75000 0.25000 0.50000 1.00000
  Er1 Er 0.92554 0.42554 0.26683 1.00000
  Er2 Er 0.65871 0.15871 0.73317 1.00000
  Er3 Er 0.07446 0.57446 0.73317 1.00000
  Er4 Er 0.15871 0.07446 0.73317 1.00000
  Er5 Er 0.57446 0.65871 0.73317 1.00000
  Er6 Er 0.84129 0.92554 0.26683 1.00000
  Er7 Er 0.42554 0.34129 0.26683 1.00000
  Er8 Er 0.34129 0.84129 0.26683 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.25000 0.25000 0.50000 1.00000
  Tl2 Tl 0.75000 0.75000 0.50000 1.00000
  In1 In 0.11116 0.38884 0.00000 1.00000
  In2 In 0.61116 0.11116 0.00000 1.00000
  In3 In 0.38884 0.88884 1.00000 1.00000
  In4 In 0.88884 0.61116 0.00000 1.00000
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