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Ac6Sm2Ho

Alexandria ALEX

Alex-ID: agm005641508 · Space group: Ibam (#72)

Basic Information

Formula
Ac6Sm2Ho
Alex-ID
agm005641508
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
735.66
ų
Cell a
6.1859
Å
Cell b
12.8235
Å
Cell c
12.8235
Å
α angle
48.62
°
β angle
104.07
°
γ angle
104.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Sm2Ho
Ac
12.00 · 66.7%
Sm
4.00 · 22.2%
Ho
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1067
eV/atom
Formation energy
0.1061
eV/atom
Corrected total energy
-75.4426
eV
Raw total energy
-75.4426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
27.2780
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1975_spg15

Decomposition

Sm2Ho7 Ac Sm

Computed at

2023-07-09 15:32:44.533354

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: agm005641508).

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 agm005641508
data_agm005641508
_cell_length_a     6.18592
_cell_length_b     12.82349
_cell_length_c     12.82350
_cell_angle_alpha  48.62318
_cell_angle_beta   104.06504
_cell_angle_gamma  104.06523
_cell_volume       735.66262
_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 0.81162 0.50059 0.66529 1.00000
  Ac2 Ac 0.68838 0.33471 0.49941 1.00000
  Ac3 Ac 0.18838 0.49941 0.33471 1.00000
  Ac4 Ac 0.31162 0.66529 0.50059 1.00000
  Ac5 Ac 0.91806 0.91802 0.41886 1.00000
  Ac6 Ac 0.58195 0.58114 0.08198 1.00000
  Ac7 Ac 0.08194 0.08198 0.58114 1.00000
  Ac8 Ac 0.41805 0.41886 0.91802 1.00000
  Ac9 Ac 0.14742 0.83519 0.99888 1.00000
  Ac10 Ac 0.35259 0.00112 0.16481 1.00000
  Ac11 Ac 0.85258 0.16481 0.00112 1.00000
  Ac12 Ac 0.64741 0.99888 0.83519 1.00000
  Sm1 Sm 0.50806 0.83263 0.66763 1.00000
  Sm2 Sm 0.99194 0.33237 0.16737 1.00000
  Sm3 Sm 0.49194 0.16737 0.33237 1.00000
  Sm4 Sm 0.00806 0.66763 0.83263 1.00000
  Ho1 Ho 0.24999 0.25013 0.74986 1.00000
  Ho2 Ho 0.75001 0.74987 0.25014 1.00000
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