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Ac3(Sm2Ho)2

Alexandria ALEX

Alex-ID: agm005666341 · Space group: P-1 (#2)

Basic Information

Formula
Ac3(Sm2Ho)2
Alex-ID
agm005666341
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
330.22
ų
Cell a
6.4772
Å
Cell b
6.4838
Å
Cell c
9.3070
Å
α angle
82.92
°
β angle
96.24
°
γ angle
60.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(Sm2Ho)2
Ac
3.00 · 33.3%
Sm
4.00 · 44.4%
Ho
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
0.0463
eV/atom
Corrected total energy
-39.9600
eV
Raw total energy
-39.9599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_285_spg2

Decomposition

Sm2Ho7 Ac Sm

Computed at

2023-06-28 20:26:38.756864

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: agm005666341).

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 agm005666341
data_agm005666341
_cell_length_a     6.47722
_cell_length_b     6.48384
_cell_length_c     9.30705
_cell_angle_alpha  82.92372
_cell_angle_beta   96.24250
_cell_angle_gamma  60.26742
_cell_volume       330.22041
_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 0.54733 0.11850 0.66623 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.45267 0.88150 0.33377 1.00000
  Sm1 Sm 0.33319 0.34241 0.00261 1.00000
  Sm2 Sm 0.89048 0.44714 0.66804 1.00000
  Sm3 Sm 0.10952 0.55286 0.33196 1.00000
  Sm4 Sm 0.66681 0.65759 0.99739 1.00000
  Ho1 Ho 0.78405 0.22094 0.33475 1.00000
  Ho2 Ho 0.21595 0.77906 0.66525 1.00000
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