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Ac4Tb2Ho

Alexandria ALEX

Alex-ID: agm005907352 · Space group: Cc (#9)

Basic Information

Formula
Ac4Tb2Ho
Alex-ID
agm005907352
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
549.75
ų
Cell a
7.2537
Å
Cell b
7.2537
Å
Cell c
13.1537
Å
α angle
96.82
°
β angle
96.82
°
γ angle
124.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Tb2Ho
Ac
8.00 · 57.1%
Tb
4.00 · 28.6%
Ho
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1235
eV/atom
Formation energy
0.1212
eV/atom
Corrected total energy
-58.8567
eV
Raw total energy
-58.8567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.5079
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2695_spg43

Decomposition

Tb2Ho Ac

Computed at

2023-10-16 12:00:11

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: agm005907352).

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 agm005907352
data_agm005907352
_cell_length_a     7.25367
_cell_length_b     7.25367
_cell_length_c     13.15372
_cell_angle_alpha  96.81990
_cell_angle_beta   96.81991
_cell_angle_gamma  124.74153
_cell_volume       549.75384
_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 0.63001 0.24910 0.70975 1.00000
  Ac2 Ac 0.24910 0.63001 0.20975 1.00000
  Ac3 Ac 0.21664 0.86122 0.86187 1.00000
  Ac4 Ac 0.86122 0.21664 0.36187 1.00000
  Ac5 Ac 0.10417 0.25370 0.63875 1.00000
  Ac6 Ac 0.79134 0.67510 0.29048 1.00000
  Ac7 Ac 0.67510 0.79134 0.79048 1.00000
  Ac8 Ac 0.25370 0.10417 0.13875 1.00000
  Tb1 Tb 0.38394 0.18433 0.43406 1.00000
  Tb2 Tb 0.70164 0.99578 0.06619 1.00000
  Tb3 Tb 0.99578 0.70164 0.56619 1.00000
  Tb4 Tb 0.18433 0.38394 0.93406 1.00000
  Ho1 Ho 0.48030 0.73398 0.50036 1.00000
  Ho2 Ho 0.73398 0.48030 0.00036 1.00000
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