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Pr5(TcH6)2

Alexandria ALEX

Alex-ID: agm003370193 · Space group: C2/m (#12)

Basic Information

Formula
Pr5(TcH6)2
Alex-ID
agm003370193
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.59
ų
Cell a
5.8487
Å
Cell b
6.6095
Å
Cell c
7.5356
Å
α angle
103.98
°
β angle
90.00
°
γ angle
116.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5(TcH6)2
Pr
5.00 · 26.3%
Tc
2.00 · 10.5%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1732
eV/atom
Formation energy
-0.4391
eV/atom
Corrected total energy
-91.8720
eV
Raw total energy
-91.8720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4618
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

Pr2TcH6 Tc PrH2

Computed at

2022-02-06 21:32:02.030472

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: agm003370193).

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 agm003370193
data_agm003370193
_cell_length_a     5.84871
_cell_length_b     6.60951
_cell_length_c     7.53563
_cell_angle_alpha  103.97529
_cell_angle_beta   90.00000
_cell_angle_gamma  116.26008
_cell_volume       251.59028
_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
  Pr1 Pr 0.33783 0.67567 0.65209 1.00000
  Pr2 Pr 0.30935 0.61869 0.16182 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.69065 0.38131 0.83818 1.00000
  Pr5 Pr 0.66217 0.32433 0.34791 1.00000
  Tc1 Tc 0.76968 0.00000 0.00000 1.00000
  Tc2 Tc 0.23032 1.00000 0.00000 1.00000
  H1 H 0.98639 0.97279 0.15888 1.00000
  H2 H 0.11037 0.68648 0.91770 1.00000
  H3 H 0.57611 0.68648 0.91770 1.00000
  H4 H 0.06813 0.66200 0.40764 1.00000
  H5 H 0.59386 0.66200 0.40764 1.00000
  H6 H 0.50872 0.01745 0.86948 1.00000
  H7 H 0.49128 0.98255 0.13052 1.00000
  H8 H 0.93187 0.33800 0.59236 1.00000
  H9 H 0.40614 0.33800 0.59236 1.00000
  H10 H 0.88963 0.31352 0.08230 1.00000
  H11 H 0.42389 0.31352 0.08230 1.00000
  H12 H 0.01361 0.02721 0.84112 1.00000
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