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Ca(Ac3Tb)2

Alexandria ALEX

Alex-ID: agm005683228 · Space group: P-31m (#162)

Basic Information

Formula
Ca(Ac3Tb)2
Alex-ID
agm005683228
Elements
3
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
451.73
ų
Cell a
6.7177
Å
Cell b
6.7177
Å
Cell c
11.5587
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Ac3Tb)2
Ca
1.00 · 11.1%
Ac
6.00 · 66.7%
Tb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.4901
eV/atom
Formation energy
0.4901
eV/atom
Corrected total energy
-31.5060
eV
Raw total energy
-31.5060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8772
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C6_725_spg162

Decomposition

Ca Ac Tb

Computed at

2023-07-06 14:06:35.250960

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: agm005683228).

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 agm005683228
data_agm005683228
_cell_length_a     6.71771
_cell_length_b     6.71771
_cell_length_c     11.55875
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       451.73461
_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 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.33363 0.33363 0.74260 1.00000
  Ac2 Ac 0.66637 0.00000 0.74260 1.00000
  Ac3 Ac 1.00000 0.66637 0.74260 1.00000
  Ac4 Ac 0.33363 0.00000 0.25740 1.00000
  Ac5 Ac 0.00000 0.33363 0.25740 1.00000
  Ac6 Ac 0.66637 0.66637 0.25740 1.00000
  Tb1 Tb 0.66667 0.33333 0.50000 1.00000
  Tb2 Tb 0.33333 0.66667 0.50000 1.00000
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