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Ca2TbHf8

Alexandria ALEX

Alex-ID: agm012320176 · Space group: C2/m (#12)

Basic Information

Formula
Ca2TbHf8
Alex-ID
agm012320176
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.70
ų
Cell a
8.0034
Å
Cell b
8.0034
Å
Cell c
13.8016
Å
α angle
56.38
°
β angle
56.38
°
γ angle
22.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2TbHf8
Ca
2.00 · 18.2%
Tb
1.00 · 9.1%
Hf
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2005
eV/atom
Formation energy
0.2005
eV/atom
Corrected total energy
-86.0584
eV
Raw total energy
-86.0584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1300_spg5

Decomposition

Ca Tb Hf

Computed at

2024-05-28 11:27:22.750497

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: agm012320176).

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 agm012320176
data_agm012320176
_cell_length_a     8.00335
_cell_length_b     8.00335
_cell_length_c     13.80161
_cell_angle_alpha  56.38201
_cell_angle_beta   56.38201
_cell_angle_gamma  22.88616
_cell_volume       283.69879
_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
  Ca1 Ca 0.18114 0.18114 0.71136 1.00000
  Ca2 Ca 0.81886 0.81886 0.28864 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.43406 0.43406 0.81516 1.00000
  Hf2 Hf 0.08844 0.08844 0.36338 1.00000
  Hf3 Hf 0.60488 0.60488 0.54528 1.00000
  Hf4 Hf 0.39512 0.39512 0.45472 1.00000
  Hf5 Hf 0.91156 0.91156 0.63662 1.00000
  Hf6 Hf 0.56594 0.56594 0.18484 1.00000
  Hf7 Hf 0.73612 0.73612 0.91652 1.00000
  Hf8 Hf 0.26388 0.26388 0.08348 1.00000
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