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Ca(TbHo3)2

Alexandria ALEX

Alex-ID: agm005683405 · Space group: P-1 (#2)

Basic Information

Formula
Ca(TbHo3)2
Alex-ID
agm005683405
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
582.05
ų
Cell a
6.7364
Å
Cell b
9.1968
Å
Cell c
13.0742
Å
α angle
123.04
°
β angle
111.86
°
γ angle
95.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(TbHo3)2
Ca
2.00 · 11.1%
Tb
4.00 · 22.2%
Ho
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
0.0458
eV/atom
Corrected total energy
-76.6513
eV
Raw total energy
-76.6513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
30.6873
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_1069_spg2

Decomposition

Tb2Ho7 Tb2Ho Ca

Computed at

2023-07-06 15:53:49.940163

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: agm005683405).

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 agm005683405
data_agm005683405
_cell_length_a     6.73644
_cell_length_b     9.19684
_cell_length_c     13.07419
_cell_angle_alpha  123.03713
_cell_angle_beta   111.86125
_cell_angle_gamma  95.46690
_cell_volume       582.05385
_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 0.85247 0.10224 0.22342 1.00000
  Ca2 Ca 0.14753 0.89776 0.77658 1.00000
  Tb1 Tb 0.18918 0.43505 0.22140 1.00000
  Tb2 Tb 0.51447 0.76968 0.22459 1.00000
  Tb3 Tb 0.81082 0.56495 0.77860 1.00000
  Tb4 Tb 0.48553 0.23032 0.77541 1.00000
  Ho1 Ho 0.37909 0.12184 0.44749 1.00000
  Ho2 Ho 0.92703 0.67058 0.10996 1.00000
  Ho3 Ho 0.62091 0.87816 0.55251 1.00000
  Ho4 Ho 0.07297 0.32942 0.89004 1.00000
  Ho5 Ho 0.40670 0.64699 0.88473 1.00000
  Ho6 Ho 0.30478 0.54817 0.55677 1.00000
  Ho7 Ho 0.59330 0.35301 0.11527 1.00000
  Ho8 Ho 0.69522 0.45183 0.44323 1.00000
  Ho9 Ho 0.26041 0.00920 0.11215 1.00000
  Ho10 Ho 0.03407 0.78557 0.43886 1.00000
  Ho11 Ho 0.73959 0.99080 0.88785 1.00000
  Ho12 Ho 0.96593 0.21443 0.56114 1.00000
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