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TbPr6Ag2H

Alexandria ALEX

Alex-ID: agm007697749 · Space group: C2/m (#12)

Basic Information

Formula
TbPr6Ag2H
Alex-ID
agm007697749
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.38
ų
Cell a
6.1382
Å
Cell b
6.1382
Å
Cell c
8.3376
Å
α angle
74.30
°
β angle
74.30
°
γ angle
95.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr6Ag2H
Tb
1.00 · 10.0%
Pr
6.00 · 60.0%
Ag
2.00 · 20.0%
H
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1166
eV/atom
Formation energy
-0.1064
eV/atom
Corrected total energy
-43.3424
eV
Raw total energy
-43.3424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
10.3343
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_232_spg2

Decomposition

TbPrAg2 PrAg Pr TbH2

Computed at

2024-07-09 21:20:00.859166

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: agm007697749).

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 agm007697749
data_agm007697749
_cell_length_a     6.13819
_cell_length_b     6.13819
_cell_length_c     8.33756
_cell_angle_alpha  74.29984
_cell_angle_beta   74.29984
_cell_angle_gamma  95.37152
_cell_volume       286.37817
_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 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.32146 0.32146 0.45556 1.00000
  Pr2 Pr 0.88878 0.29455 0.25130 1.00000
  Pr3 Pr 0.70545 0.11122 0.74870 1.00000
  Pr4 Pr 0.29455 0.88878 0.25130 1.00000
  Pr5 Pr 0.11122 0.70545 0.74870 1.00000
  Pr6 Pr 0.67854 0.67854 0.54444 1.00000
  Ag1 Ag 0.81537 0.81537 0.11871 1.00000
  Ag2 Ag 0.18463 0.18463 0.88129 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
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