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TbPm(H3Ru)2

Alexandria ALEX

Alex-ID: agm007709708 · Space group: C2/c (#15)

Basic Information

Formula
TbPm(H3Ru)2
Alex-ID
agm007709708
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
209.71
ų
Cell a
6.1062
Å
Cell b
6.1062
Å
Cell c
5.9409
Å
α angle
79.55
°
β angle
79.55
°
γ angle
99.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm(H3Ru)2
Tb
2.00 · 10.0%
Pm
2.00 · 10.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0774
eV/atom
Formation energy
-0.4910
eV/atom
Corrected total energy
-104.5652
eV
Raw total energy
-104.5652
eV

Electronic Structure

Indirect band gap
0.4737
eV
Direct band gap
0.6455
eV
DOS at Fermi level
-0.3424
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

TbPm3H8 Tb2H4Ru PmH5Ru Ru

Computed at

2024-04-22 08:45:54.079479

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: agm007709708).

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 agm007709708
data_agm007709708
_cell_length_a     6.10616
_cell_length_b     6.10616
_cell_length_c     5.94092
_cell_angle_alpha  79.55078
_cell_angle_beta   79.55078
_cell_angle_gamma  99.46531
_cell_volume       209.71475
_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
  Tb1 Tb 0.39605 0.60395 0.75000 1.00000
  Tb2 Tb 0.60395 0.39605 0.25000 1.00000
  Pm1 Pm 0.84551 0.15449 0.75000 1.00000
  Pm2 Pm 0.15449 0.84551 0.25000 1.00000
  H1 H 0.44253 0.93912 0.87765 1.00000
  H2 H 0.06088 0.55747 0.62235 1.00000
  H3 H 0.55747 0.06088 0.12235 1.00000
  H4 H 0.93912 0.44253 0.37765 1.00000
  H5 H 0.19172 0.19785 0.92820 1.00000
  H6 H 0.80215 0.80828 0.57180 1.00000
  H7 H 0.80828 0.80215 0.07180 1.00000
  H8 H 0.19785 0.19172 0.42820 1.00000
  H9 H 0.54208 0.31112 0.63459 1.00000
  H10 H 0.68888 0.45792 0.86541 1.00000
  H11 H 0.45792 0.68888 0.36541 1.00000
  H12 H 0.31112 0.54208 0.13459 1.00000
  Ru1 Ru 0.08050 0.32622 0.17983 1.00000
  Ru2 Ru 0.67378 0.91950 0.32017 1.00000
  Ru3 Ru 0.91950 0.67378 0.82017 1.00000
  Ru4 Ru 0.32622 0.08050 0.67983 1.00000
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