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Ac6Ho2Tm

Alexandria ALEX

Alex-ID: agm005641627 · Space group: P2_1/c (#14)

Basic Information

Formula
Ac6Ho2Tm
Alex-ID
agm005641627
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
728.60
ų
Cell a
10.1049
Å
Cell b
6.6270
Å
Cell c
10.8804
Å
α angle
89.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Ho2Tm
Ac
12.00 · 66.7%
Ho
4.00 · 22.2%
Tm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1604
eV/atom
Formation energy
0.1589
eV/atom
Corrected total energy
-73.6989
eV
Raw total energy
-73.6989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
30.6874
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_832_spg14

Decomposition

HoTm2 Ho7Tm2 Ac

Computed at

2023-07-07 12:42:28.632612

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: agm005641627).

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 agm005641627
data_agm005641627
_cell_length_a     10.10485
_cell_length_b     6.62696
_cell_length_c     10.88044
_cell_angle_alpha  89.79371
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       728.59768
_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 0.28547 0.35114 0.64486 1.00000
  Ac2 Ac 0.38444 0.35242 0.29337 1.00000
  Ac3 Ac 0.15601 0.35082 0.97971 1.00000
  Ac4 Ac 0.65601 0.14918 0.52029 1.00000
  Ac5 Ac 0.88444 0.14758 0.20663 1.00000
  Ac6 Ac 0.78547 0.14886 0.85514 1.00000
  Ac7 Ac 0.71453 0.64886 0.35514 1.00000
  Ac8 Ac 0.61556 0.64758 0.70663 1.00000
  Ac9 Ac 0.84399 0.64918 0.02029 1.00000
  Ac10 Ac 0.34399 0.85082 0.47971 1.00000
  Ac11 Ac 0.11556 0.85242 0.79337 1.00000
  Ac12 Ac 0.21453 0.85114 0.14486 1.00000
  Ho1 Ho 0.56701 0.98246 0.13696 1.00000
  Ho2 Ho 0.06701 0.51754 0.36304 1.00000
  Ho3 Ho 0.93299 0.48246 0.63696 1.00000
  Ho4 Ho 0.43299 0.01754 0.86304 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
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