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Pm2Si7Tc12

Alexandria ALEX

Alex-ID: agm005662398 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Pm2Si7Tc12
Alex-ID
agm005662398
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
330.71
ų
Cell a
4.0815
Å
Cell b
9.6726
Å
Cell c
9.6726
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Si7Tc12
Pm
2.00 · 9.5%
Si
7.00 · 33.3%
Tc
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0848
eV/atom
Formation energy
-0.4191
eV/atom
Corrected total energy
-180.6544
eV
Raw total energy
-180.6544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.4542
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B7C12_14_spg174

Decomposition

SiTc SiTc2 Pm(SiTc2)2

Computed at

2023-06-21 09:30:24.503353

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: agm005662398).

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 agm005662398
data_agm005662398
_cell_length_a     4.08150
_cell_length_b     9.67264
_cell_length_c     9.67264
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       330.70508
_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 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.66667 0.33333 1.00000
  Si1 Si 0.00000 0.33333 0.66667 1.00000
  Si2 Si 0.00000 0.08788 0.80969 1.00000
  Si3 Si 0.00000 0.72180 0.91212 1.00000
  Si4 Si 0.00000 0.19031 0.27820 1.00000
  Si5 Si 0.50000 0.60258 0.53812 1.00000
  Si6 Si 0.50000 0.93554 0.39742 1.00000
  Si7 Si 0.50000 0.46188 0.06446 1.00000
  Tc1 Tc 0.50000 0.90257 0.64126 1.00000
  Tc2 Tc 0.50000 0.73868 0.09743 1.00000
  Tc3 Tc 0.50000 0.35874 0.26132 1.00000
  Tc4 Tc 0.50000 0.23566 0.77876 1.00000
  Tc5 Tc 0.50000 0.54309 0.76434 1.00000
  Tc6 Tc 0.50000 0.22124 0.45691 1.00000
  Tc7 Tc 0.00000 0.05148 0.54263 1.00000
  Tc8 Tc 0.00000 0.49115 0.94852 1.00000
  Tc9 Tc 0.00000 0.45737 0.50885 1.00000
  Tc10 Tc 0.00000 0.77981 0.69162 1.00000
  Tc11 Tc 0.00000 0.91181 0.22019 1.00000
  Tc12 Tc 0.00000 0.30838 0.08819 1.00000
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