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TbAl2CrH6

Alexandria ALEX

Alex-ID: agm007472787 · Space group: C2/c (#15)

Basic Information

Formula
TbAl2CrH6
Alex-ID
agm007472787
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
199.55
ų
Cell a
6.4570
Å
Cell b
6.4570
Å
Cell c
6.1279
Å
α angle
62.18
°
β angle
62.18
°
γ angle
79.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbAl2CrH6
Tb
2.00 · 10.0%
Al
4.00 · 20.0%
Cr
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1642
eV/atom
Formation energy
-0.2002
eV/atom
Corrected total energy
-86.3752
eV
Raw total energy
-86.3751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1736
eV
DOS at Fermi level
2.0869
Total magnetisation
1.8724
μB

Additional Information

Prototype ID

ABC2D6_475_spg15

Decomposition

AlCrH Al3Cr AlH3 TbH3

Computed at

2024-03-05 13:27:36.405034

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: agm007472787).

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 agm007472787
data_agm007472787
_cell_length_a     6.45698
_cell_length_b     6.45698
_cell_length_c     6.12790
_cell_angle_alpha  62.17539
_cell_angle_beta   62.17539
_cell_angle_gamma  79.79467
_cell_volume       199.55375
_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 0.34438 0.65562 0.75000 1.00000
  Tb2 Tb 0.65562 0.34438 0.25000 1.00000
  Al1 Al 0.12613 0.31604 0.62406 1.00000
  Al2 Al 0.68396 0.87387 0.87594 1.00000
  Al3 Al 0.87387 0.68396 0.37594 1.00000
  Al4 Al 0.31604 0.12613 0.12406 1.00000
  Cr1 Cr 0.71106 0.28894 0.75000 1.00000
  Cr2 Cr 0.28894 0.71106 0.25000 1.00000
  H1 H 0.84774 0.15135 0.54748 1.00000
  H2 H 0.84865 0.15226 0.95252 1.00000
  H3 H 0.15226 0.84865 0.45252 1.00000
  H4 H 0.15135 0.84774 0.04748 1.00000
  H5 H 0.10058 0.31337 0.04042 1.00000
  H6 H 0.68663 0.89942 0.45958 1.00000
  H7 H 0.89942 0.68663 0.95958 1.00000
  H8 H 0.31337 0.10058 0.54042 1.00000
  H9 H 0.47484 0.31696 0.69142 1.00000
  H10 H 0.68304 0.52516 0.80858 1.00000
  H11 H 0.52516 0.68304 0.30858 1.00000
  H12 H 0.31696 0.47484 0.19142 1.00000
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