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Pm(SiTc)3

Alexandria ALEX

Alex-ID: agm003548142 · Space group: R-3 (#148)

Basic Information

Formula
Pm(SiTc)3
Alex-ID
agm003548142
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
254.47
ų
Cell a
6.4742
Å
Cell b
6.4742
Å
Cell c
7.9445
Å
α angle
65.95
°
β angle
65.95
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(SiTc)3
Pm
2.00 · 14.3%
Si
6.00 · 42.9%
Tc
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3751
eV/atom
Formation energy
-0.2103
eV/atom
Corrected total energy
-107.1798
eV
Raw total energy
-107.1798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5070
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_284_spg148

Decomposition

Pm2Si4Tc3 SiTc Pm(SiTc2)2

Computed at

2022-04-04 08:25:09.917592

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: agm003548142).

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 agm003548142
data_agm003548142
_cell_length_a     6.47415
_cell_length_b     6.47415
_cell_length_c     7.94452
_cell_angle_alpha  65.95461
_cell_angle_beta   65.95461
_cell_angle_gamma  60.00000
_cell_volume       254.46702
_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 0.33582 0.33582 0.99255 1.00000
  Pm2 Pm 0.66418 0.66418 0.00745 1.00000
  Si1 Si 0.15701 0.68273 0.27304 1.00000
  Si2 Si 0.88722 0.15701 0.27304 1.00000
  Si3 Si 0.68273 0.88722 0.27304 1.00000
  Si4 Si 0.31727 0.11278 0.72696 1.00000
  Si5 Si 0.11278 0.84299 0.72696 1.00000
  Si6 Si 0.84299 0.31727 0.72696 1.00000
  Tc1 Tc 0.54363 0.73712 0.63470 1.00000
  Tc2 Tc 0.73712 0.08456 0.63470 1.00000
  Tc3 Tc 0.08456 0.54363 0.63470 1.00000
  Tc4 Tc 0.91544 0.45637 0.36530 1.00000
  Tc5 Tc 0.26288 0.91544 0.36530 1.00000
  Tc6 Tc 0.45637 0.26288 0.36530 1.00000
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