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Ac(HoTm3)2

Alexandria ALEX

Alex-ID: agm003504657 · Space group: C2/m (#12)

Basic Information

Formula
Ac(HoTm3)2
Alex-ID
agm003504657
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
288.96
ų
Cell a
3.6707
Å
Cell b
6.5975
Å
Cell c
12.8481
Å
α angle
75.94
°
β angle
81.79
°
γ angle
73.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(HoTm3)2
Ac
1.00 · 11.1%
Ho
2.00 · 22.2%
Tm
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0647
eV/atom
Formation energy
0.0567
eV/atom
Corrected total energy
-39.5844
eV
Raw total energy
-39.5844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7987
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB2C6_669_spg12

Decomposition

HoTm2 HoTm5 Ac

Computed at

2022-02-24 21:32:29.402051

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: agm003504657).

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 agm003504657
data_agm003504657
_cell_length_a     3.67071
_cell_length_b     6.59754
_cell_length_c     12.84807
_cell_angle_alpha  75.93634
_cell_angle_beta   81.78716
_cell_angle_gamma  73.84791
_cell_volume       288.96292
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.32385 0.09005 0.26226 1.00000
  Ho2 Ho 0.67615 0.90995 0.73774 1.00000
  Tm1 Tm 0.69827 0.49366 0.10980 1.00000
  Tm2 Tm 0.30173 0.50634 0.89020 1.00000
  Tm3 Tm 0.35629 0.76711 0.52030 1.00000
  Tm4 Tm 0.03492 0.61808 0.31207 1.00000
  Tm5 Tm 0.96508 0.38192 0.68793 1.00000
  Tm6 Tm 0.64371 0.23289 0.47970 1.00000
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