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Ac7SmHo2

Alexandria ALEX

Alex-ID: agm005863045 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ac7SmHo2
Alex-ID
agm005863045
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
510.21
ų
Cell a
6.1202
Å
Cell b
9.6514
Å
Cell c
9.6514
Å
α angle
63.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac7SmHo2
Ac
7.00 · 70.0%
Sm
1.00 · 10.0%
Ho
2.00 · 20.0%

Energy & Stability

Energy above hull
0.6270
eV/atom
Formation energy
0.6259
eV/atom
Corrected total energy
-36.3807
eV
Raw total energy
-36.3807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
13.9996
Total magnetisation
0.0025
μB

Additional Information

Prototype ID

AB2C7_123_spg65

Decomposition

Sm2Ho7 Ac Sm

Computed at

2023-07-26 18:12:37.391092

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: agm005863045).

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 agm005863045
data_agm005863045
_cell_length_a     6.12015
_cell_length_b     9.65142
_cell_length_c     9.65142
_cell_angle_alpha  63.50249
_cell_angle_beta   90.00005
_cell_angle_gamma  90.00005
_cell_volume       510.20578
_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 0.24197 0.24196 1.00000
  Ac2 Ac 1.00000 0.75803 0.75804 1.00000
  Ac3 Ac 0.50000 0.93939 0.30959 1.00000
  Ac4 Ac 0.50000 0.06061 0.69041 1.00000
  Ac5 Ac 0.50000 0.69041 0.06061 1.00000
  Ac6 Ac 0.50000 0.30959 0.93939 1.00000
  Ac7 Ac 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.29865 0.29865 1.00000
  Ho2 Ho 0.50000 0.70135 0.70135 1.00000
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