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PrTc3Ge5

Alexandria ALEX

Alex-ID: agm072383804 · Space group: P6/mmm (#191)

Basic Information

Formula
PrTc3Ge5
Alex-ID
agm072383804
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
172.00
ų
Cell a
5.6156
Å
Cell b
5.6156
Å
Cell c
6.2980
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTc3Ge5
Pr
1.00 · 11.1%
Tc
3.00 · 33.3%
Ge
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3173
eV/atom
Formation energy
-0.0297
eV/atom
Corrected total energy
-59.2357
eV
Raw total energy
-59.2357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7410
Total magnetisation
3.6299
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

Pr4Ge7 TcGe2 TcGe

Computed at

2024-09-24 09:01:50.898079

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: agm072383804).

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 agm072383804
data_agm072383804
_cell_length_a     5.61565
_cell_length_b     5.61565
_cell_length_c     6.29799
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       172.00166
_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
  Tc1 Tc 0.50000 0.50000 0.50000 1.00000
  Tc2 Tc 0.50000 0.00000 0.50000 1.00000
  Tc3 Tc 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  Ge2 Ge 0.66667 0.33333 0.80925 1.00000
  Ge3 Ge 0.33333 0.66667 0.19075 1.00000
  Ge4 Ge 0.33333 0.66667 0.80925 1.00000
  Ge5 Ge 0.66667 0.33333 0.19075 1.00000
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