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Ac2Sm4Ho3

Alexandria ALEX

Alex-ID: agm005641630 · Space group: Fmmm (#69)

Basic Information

Formula
Ac2Sm4Ho3
Alex-ID
agm005641630
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
323.22
ų
Cell a
6.9815
Å
Cell b
6.9815
Å
Cell c
8.8135
Å
α angle
99.29
°
β angle
99.29
°
γ angle
126.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Sm4Ho3
Ac
2.00 · 22.2%
Sm
4.00 · 44.4%
Ho
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1763
eV/atom
Formation energy
0.1744
eV/atom
Corrected total energy
-39.2768
eV
Raw total energy
-39.2768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.3784
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3C4_575_spg69

Decomposition

Sm2Ho7 Ac Sm

Computed at

2023-06-28 20:17:16.871352

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: agm005641630).

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 agm005641630
data_agm005641630
_cell_length_a     6.98151
_cell_length_b     6.98150
_cell_length_c     8.81349
_cell_angle_alpha  99.29208
_cell_angle_beta   99.29208
_cell_angle_gamma  126.32218
_cell_volume       323.22196
_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 0.61668 0.61668 0.23336 1.00000
  Ac2 Ac 0.38332 0.38332 0.76664 1.00000
  Sm1 Sm 0.33356 0.03917 0.37273 1.00000
  Sm2 Sm 0.66644 0.96083 0.62727 1.00000
  Sm3 Sm 0.96083 0.66644 0.62727 1.00000
  Sm4 Sm 0.03917 0.33356 0.37273 1.00000
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.00000 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
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