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Pr(Tm3Ge4)2

Alexandria ALEX

Alex-ID: agm072947951 · Space group: R-3 (#148)

Basic Information

Formula
Pr(Tm3Ge4)2
Alex-ID
agm072947951
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
349.55
ų
Cell a
7.4936
Å
Cell b
7.4936
Å
Cell c
7.4936
Å
α angle
68.26
°
β angle
68.26
°
γ angle
68.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Tm3Ge4)2
Pr
1.00 · 6.7%
Tm
6.00 · 40.0%
Ge
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2035
eV/atom
Formation energy
-0.6064
eV/atom
Corrected total energy
-77.6480
eV
Raw total energy
-77.6480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9243
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

TmGe Tm3Ge4 Pr3Ge5

Computed at

2024-10-06 07:29:33.062125

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: agm072947951).

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 agm072947951
data_agm072947951
_cell_length_a     7.49355
_cell_length_b     7.49355
_cell_length_c     7.49355
_cell_angle_alpha  68.25989
_cell_angle_beta   68.25989
_cell_angle_gamma  68.25989
_cell_volume       349.54574
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.82854 0.59743 0.33830 1.00000
  Tm2 Tm 0.59743 0.33830 0.82854 1.00000
  Tm3 Tm 0.33830 0.82854 0.59743 1.00000
  Tm4 Tm 0.17146 0.40257 0.66170 1.00000
  Tm5 Tm 0.40257 0.66170 0.17146 1.00000
  Tm6 Tm 0.66170 0.17146 0.40257 1.00000
  Ge1 Ge 0.71423 0.71423 0.71423 1.00000
  Ge2 Ge 0.28577 0.28577 0.28577 1.00000
  Ge3 Ge 0.17374 0.55622 0.97463 1.00000
  Ge4 Ge 0.55622 0.97463 0.17374 1.00000
  Ge5 Ge 0.97463 0.17374 0.55622 1.00000
  Ge6 Ge 0.82626 0.44378 0.02537 1.00000
  Ge7 Ge 0.44378 0.02537 0.82626 1.00000
  Ge8 Ge 0.02537 0.82626 0.44378 1.00000
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