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Ac8SmTm2

Alexandria ALEX

Alex-ID: agm005979717 · Space group: C2/m (#12)

Basic Information

Formula
Ac8SmTm2
Alex-ID
agm005979717
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
497.78
ų
Cell a
6.2264
Å
Cell b
9.0750
Å
Cell c
9.0750
Å
α angle
84.79
°
β angle
80.51
°
γ angle
80.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8SmTm2
Ac
8.00 · 72.7%
Sm
1.00 · 9.1%
Tm
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3616
eV/atom
Formation energy
0.3605
eV/atom
Corrected total energy
-42.5690
eV
Raw total energy
-42.5690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_276_spg12

Decomposition

SmTm2 Ac

Computed at

2023-09-30 05:44:29

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: agm005979717).

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 agm005979717
data_agm005979717
_cell_length_a     6.22642
_cell_length_b     9.07499
_cell_length_c     9.07499
_cell_angle_alpha  84.79006
_cell_angle_beta   80.51329
_cell_angle_gamma  80.51330
_cell_volume       497.78131
_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 0.80919 0.14223 0.63421 1.00000
  Ac2 Ac 0.19081 0.36579 0.85777 1.00000
  Ac3 Ac 0.49641 0.14300 0.14300 1.00000
  Ac4 Ac 0.50359 0.85700 0.85700 1.00000
  Ac5 Ac 0.80919 0.63421 0.14223 1.00000
  Ac6 Ac 0.19081 0.85777 0.36579 1.00000
  Ac7 Ac 0.29229 0.42023 0.42023 1.00000
  Ac8 Ac 0.70771 0.57977 0.57977 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.92306 0.26060 0.26060 1.00000
  Tm2 Tm 0.07694 0.73940 0.73940 1.00000
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