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Ac2Sm2Tm

Alexandria ALEX

Alex-ID: agm003406478 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac2Sm2Tm
Alex-ID
agm003406478
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
201.12
ų
Cell a
4.9146
Å
Cell b
4.9146
Å
Cell c
9.0229
Å
α angle
105.80
°
β angle
105.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Sm2Tm
Ac
2.00 · 40.0%
Sm
2.00 · 40.0%
Tm
1.00 · 20.0%

Energy & Stability

Energy above hull
0.4945
eV/atom
Formation energy
0.4933
eV/atom
Corrected total energy
-19.6692
eV
Raw total energy
-19.6692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2694
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_581_spg139

Decomposition

SmTm2 Ac Sm

Computed at

2022-02-11 23:35:03.850877

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: agm003406478).

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 agm003406478
data_agm003406478
_cell_length_a     4.91456
_cell_length_b     4.91456
_cell_length_c     9.02287
_cell_angle_alpha  105.80348
_cell_angle_beta   105.80348
_cell_angle_gamma  90.00000
_cell_volume       201.11636
_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 0.75000 0.25000 0.50000 1.00000
  Ac2 Ac 0.25000 0.75000 0.50000 1.00000
  Sm1 Sm 0.40941 0.40941 0.81882 1.00000
  Sm2 Sm 0.59059 0.59059 0.18118 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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