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CaTbHo2

Alexandria ALEX

Alex-ID: agm005778013 · Space group: C2/m (#12)

Basic Information

Formula
CaTbHo2
Alex-ID
agm005778013
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.33
ų
Cell a
3.4790
Å
Cell b
6.4139
Å
Cell c
12.0913
Å
α angle
85.99
°
β angle
98.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTbHo2
Ca
2.00 · 25.0%
Tb
2.00 · 25.0%
Ho
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1299
eV/atom
Formation energy
0.1267
eV/atom
Corrected total energy
-30.5689
eV
Raw total energy
-30.5689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
11.7371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7603_spg36

Decomposition

Tb2Ho7 Tb2Ho Ca

Computed at

2023-07-11 21:24:45.032687

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: agm005778013).

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 agm005778013
data_agm005778013
_cell_length_a     3.47899
_cell_length_b     6.41393
_cell_length_c     12.09132
_cell_angle_alpha  85.98816
_cell_angle_beta   98.27145
_cell_angle_gamma  90.00000
_cell_volume       266.33048
_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 0.49862 0.24930 0.99724 1.00000
  Ca2 Ca 0.50138 0.75070 0.00276 1.00000
  Tb1 Tb 0.25165 0.24829 0.50330 1.00000
  Tb2 Tb 0.74835 0.75171 0.49670 1.00000
  Ho1 Ho 0.12737 0.96235 0.25474 1.00000
  Ho2 Ho 0.36456 0.54603 0.72912 1.00000
  Ho3 Ho 0.63544 0.45397 0.27088 1.00000
  Ho4 Ho 0.87263 0.03765 0.74526 1.00000
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