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Ca3(Tb2Hf)2

Alexandria ALEX

Alex-ID: agm012913778 · Space group: C2/m (#12)

Basic Information

Formula
Ca3(Tb2Hf)2
Alex-ID
agm012913778
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.64
ų
Cell a
7.7945
Å
Cell b
7.7945
Å
Cell c
10.8448
Å
α angle
79.05
°
β angle
79.05
°
γ angle
25.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(Tb2Hf)2
Ca
3.00 · 33.3%
Tb
4.00 · 44.4%
Hf
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2555
eV/atom
Formation energy
0.2555
eV/atom
Corrected total energy
-42.1431
eV
Raw total energy
-42.1431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
12.5571
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C4_358_spg71

Decomposition

Ca Tb Hf

Computed at

2024-06-28 23:16:58.046560

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: agm012913778).

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 agm012913778
data_agm012913778
_cell_length_a     7.79445
_cell_length_b     7.79445
_cell_length_c     10.84482
_cell_angle_alpha  79.04712
_cell_angle_beta   79.04712
_cell_angle_gamma  25.64055
_cell_volume       279.63996
_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 0.32954 0.32954 0.57050 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Ca3 Ca 0.67046 0.67046 0.42950 1.00000
  Tb1 Tb 0.67680 0.67680 0.10827 1.00000
  Tb2 Tb 0.01683 0.01683 0.67742 1.00000
  Tb3 Tb 0.98317 0.98317 0.32258 1.00000
  Tb4 Tb 0.32320 0.32320 0.89173 1.00000
  Hf1 Hf 0.33376 0.33376 0.20607 1.00000
  Hf2 Hf 0.66624 0.66624 0.79393 1.00000
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