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Ac2TbH7

Alexandria ALEX

Alex-ID: agm006209403 · Space group: R-3m (#166)

Basic Information

Formula
Ac2TbH7
Alex-ID
agm006209403
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
205.39
ų
Cell a
5.9781
Å
Cell b
5.9779
Å
Cell c
7.4750
Å
α angle
113.47
°
β angle
66.49
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2TbH7
H
7.00 · 70.0%
Ac
2.00 · 20.0%
Tb
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3964
eV/atom
Formation energy
-0.3004
eV/atom
Corrected total energy
-38.5311
eV
Raw total energy
-38.5311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
3.8585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

Ac4H9 AcH3 TbH2

Computed at

2024-02-06 21:20:35

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: agm006209403).

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 agm006209403
data_agm006209403
_cell_length_a     5.97810
_cell_length_b     5.97794
_cell_length_c     7.47496
_cell_angle_alpha  113.46650
_cell_angle_beta   66.49122
_cell_angle_gamma  120.00015
_cell_volume       205.38774
_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
  H1 H 0.10938 0.77886 0.14807 1.00000
  H2 H 0.83705 0.93273 0.84552 1.00000
  H3 H 0.39657 0.49222 0.84555 1.00000
  H4 H 0.10921 0.21932 0.14811 1.00000
  H5 H 0.47314 0.85548 0.49681 1.00000
  H6 H 0.54996 0.21934 0.14811 1.00000
  H7 H 0.83718 0.49207 0.84553 1.00000
  Ac1 Ac 0.35515 0.97416 0.85123 1.00000
  Ac2 Ac 0.59148 0.73743 0.14241 1.00000
  Tb1 Tb 0.97326 0.35578 0.99683 1.00000
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