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Pr2Tm3Tl4

Alexandria ALEX

Alex-ID: agm003336079 · Space group: Cmce (#64)

Basic Information

Formula
Pr2Tm3Tl4
Alex-ID
agm003336079
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
538.65
ų
Cell a
7.0884
Å
Cell b
8.9268
Å
Cell c
9.2209
Å
α angle
90.00
°
β angle
112.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Tm3Tl4
Pr
4.00 · 22.2%
Tm
6.00 · 33.3%
Tl
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1127
eV/atom
Formation energy
-0.2484
eV/atom
Corrected total energy
-69.3658
eV
Raw total energy
-69.3658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
17.4453
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_315_spg64

Decomposition

Pr2Tm3Tl4

Computed at

2022-01-30 01:25:04.598211

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: agm003336079).

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 agm003336079
data_agm003336079
_cell_length_a     7.08838
_cell_length_b     8.92677
_cell_length_c     9.22095
_cell_angle_alpha  90.00000
_cell_angle_beta   112.60418
_cell_angle_gamma  90.00000
_cell_volume       538.64676
_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 0.10722 0.58027 0.21444 1.00000
  Pr2 Pr 0.89278 0.41973 0.78556 1.00000
  Pr3 Pr 0.39278 0.08027 0.78556 1.00000
  Pr4 Pr 0.60722 0.91973 0.21444 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.50000 0.00000 1.00000
  Tm3 Tm 0.52987 0.75000 0.55974 1.00000
  Tm4 Tm 0.97013 0.25000 0.44026 1.00000
  Tm5 Tm 0.47013 0.25000 0.44026 1.00000
  Tm6 Tm 0.02987 0.75000 0.55974 1.00000
  Tl1 Tl 0.70805 0.75000 0.91611 1.00000
  Tl2 Tl 0.79195 0.25000 0.08389 1.00000
  Tl3 Tl 0.29195 0.25000 0.08389 1.00000
  Tl4 Tl 0.20805 0.75000 0.91611 1.00000
  Tl5 Tl 0.18051 0.95685 0.36101 1.00000
  Tl6 Tl 0.81949 0.04315 0.63899 1.00000
  Tl7 Tl 0.31949 0.45685 0.63899 1.00000
  Tl8 Tl 0.68051 0.54315 0.36101 1.00000
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