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Pm6Tc2HBr3

Alexandria ALEX

Alex-ID: agm004626953 · Space group: C2/m (#12)

Basic Information

Formula
Pm6Tc2HBr3
Alex-ID
agm004626953
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
317.65
ų
Cell a
6.7043
Å
Cell b
6.7043
Å
Cell c
8.2471
Å
α angle
98.07
°
β angle
98.07
°
γ angle
117.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Tc2HBr3
Pm
6.00 · 50.0%
Tc
2.00 · 16.7%
H
1.00 · 8.3%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1278
eV/atom
Formation energy
-0.6457
eV/atom
Corrected total energy
-65.2424
eV
Raw total energy
-65.2424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0806
eV
DOS at Fermi level
5.7478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_221_spg12

Decomposition

PmTcBr PmHBr Pm

Computed at

2022-06-27 12:08:20.931305

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: agm004626953).

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 agm004626953
data_agm004626953
_cell_length_a     6.70429
_cell_length_b     6.70429
_cell_length_c     8.24709
_cell_angle_alpha  98.07011
_cell_angle_beta   98.07011
_cell_angle_gamma  117.15286
_cell_volume       317.65124
_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 0.93002 0.59826 0.81241 1.00000
  Pm2 Pm 0.76666 0.76666 0.21834 1.00000
  Pm3 Pm 0.06998 0.40174 0.18759 1.00000
  Pm4 Pm 0.59826 0.93002 0.81241 1.00000
  Pm5 Pm 0.23334 0.23334 0.78166 1.00000
  Pm6 Pm 0.40174 0.06998 0.18759 1.00000
  Tc1 Tc 0.35958 0.64042 0.00000 1.00000
  Tc2 Tc 0.64042 0.35958 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.17830 0.82170 0.50000 1.00000
  Br2 Br 0.82170 0.17830 0.50000 1.00000
  Br3 Br 0.50000 0.50000 0.50000 1.00000
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