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PmSiTcH2

Alexandria ALEX

Alex-ID: agm007231670 · Space group: Cmcm (#63)

Basic Information

Formula
PmSiTcH2
Alex-ID
agm007231670
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
125.53
ų
Cell a
5.6883
Å
Cell b
5.6883
Å
Cell c
6.1906
Å
α angle
90.00
°
β angle
90.00
°
γ angle
141.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSiTcH2
Pm
2.00 · 20.0%
Si
2.00 · 20.0%
Tc
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-0.6137
eV/atom
Corrected total energy
-60.1751
eV
Raw total energy
-60.1751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0823
eV
DOS at Fermi level
4.8944
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1673_spg63

Decomposition

PmH2 SiTc

Computed at

2025-01-26 00:56:41

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: agm007231670).

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 agm007231670
data_agm007231670
_cell_length_a     5.68828
_cell_length_b     5.68828
_cell_length_c     6.19062
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  141.19563
_cell_volume       125.52521
_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 0.79223 0.20777 0.25000 1.00000
  Pm2 Pm 0.20777 0.79223 0.75000 1.00000
  Si1 Si 0.06775 0.93225 0.25000 1.00000
  Si2 Si 0.93225 0.06775 0.75000 1.00000
  Tc1 Tc 0.50000 0.50000 0.50000 1.00000
  Tc2 Tc 0.50000 0.50000 0.00000 1.00000
  H1 H 0.33609 0.66391 0.44709 1.00000
  H2 H 0.66391 0.33609 0.55291 1.00000
  H3 H 0.33609 0.66391 0.05291 1.00000
  H4 H 0.66391 0.33609 0.94709 1.00000
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