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Ac2Tb2Ho

Alexandria ALEX

Alex-ID: agm005831270 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ac2Tb2Ho
Alex-ID
agm005831270
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
369.78
ų
Cell a
6.5828
Å
Cell b
8.8109
Å
Cell c
7.0983
Å
α angle
103.40
°
β angle
90.00
°
γ angle
111.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Tb2Ho
Ac
4.00 · 40.0%
Tb
4.00 · 40.0%
Ho
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
0.0688
eV/atom
Corrected total energy
-43.4320
eV
Raw total energy
-43.4320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
16.6736
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2947_spg15

Decomposition

Tb2Ho Ac

Computed at

2023-08-04 11:28:31.350327

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: agm005831270).

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 agm005831270
data_agm005831270
_cell_length_a     6.58276
_cell_length_b     8.81093
_cell_length_c     7.09834
_cell_angle_alpha  103.40428
_cell_angle_beta   90.00000
_cell_angle_gamma  111.93513
_cell_volume       369.78235
_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
  Ac1 Ac 0.60816 0.39269 0.65344 1.00000
  Ac2 Ac 0.21547 0.60731 0.84656 1.00000
  Ac3 Ac 0.39184 0.60731 0.34656 1.00000
  Ac4 Ac 0.78453 0.39269 0.15344 1.00000
  Tb1 Tb 0.82345 0.81365 0.05117 1.00000
  Tb2 Tb 0.00980 0.18635 0.44883 1.00000
  Tb3 Tb 0.17655 0.18635 0.94883 1.00000
  Tb4 Tb 0.99020 0.81365 0.55117 1.00000
  Ho1 Ho 0.59073 1.00000 0.75000 1.00000
  Ho2 Ho 0.40927 0.00000 0.25000 1.00000
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