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Pm2Tc2Ge3

Alexandria ALEX

Alex-ID: agm003307656 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Tc2Ge3
Alex-ID
agm003307656
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.45
ų
Cell a
4.3050
Å
Cell b
7.5424
Å
Cell c
6.3585
Å
α angle
127.78
°
β angle
109.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Tc2Ge3
Pm
2.00 · 28.6%
Tc
2.00 · 28.6%
Ge
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0740
eV/atom
Formation energy
-0.5264
eV/atom
Corrected total energy
-47.7698
eV
Raw total energy
-47.7698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
4.0535
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_237_spg12

Decomposition

Pm3Ge5 Pm(Tc2Ge)2 PmGe

Computed at

2022-02-02 16:05:11.525469

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: agm003307656).

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 agm003307656
data_agm003307656
_cell_length_a     4.30497
_cell_length_b     7.54235
_cell_length_c     6.35851
_cell_angle_alpha  127.77972
_cell_angle_beta   109.78677
_cell_angle_gamma  90.00000
_cell_volume       147.45419
_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
  Pm1 Pm 0.42928 0.18600 0.85855 1.00000
  Pm2 Pm 0.57072 0.81400 0.14145 1.00000
  Tc1 Tc 0.23106 0.38453 0.46213 1.00000
  Tc2 Tc 0.76894 0.61547 0.53787 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.14988 0.62652 0.29975 1.00000
  Ge3 Ge 0.85012 0.37348 0.70025 1.00000
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