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AcPm5Sn6

Alexandria ALEX

Alex-ID: agm003676444 · Space group: C2/m (#12)

Basic Information

Formula
AcPm5Sn6
Alex-ID
agm003676444
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
375.63
ų
Cell a
8.4720
Å
Cell b
6.4725
Å
Cell c
8.6198
Å
α angle
67.95
°
β angle
78.86
°
γ angle
59.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPm5Sn6
Ac
1.00 · 8.3%
Pm
5.00 · 41.7%
Sn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1537
eV/atom
Formation energy
-0.6230
eV/atom
Corrected total energy
-59.3540
eV
Raw total energy
-59.3540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
11.7790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_69_spg12

Decomposition

Ac3Sn4 Ac2Pm3Sn4 PmSn

Computed at

2022-04-10 03:54:29.987797

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: agm003676444).

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 agm003676444
data_agm003676444
_cell_length_a     8.47203
_cell_length_b     6.47249
_cell_length_c     8.61976
_cell_angle_alpha  67.94821
_cell_angle_beta   78.85986
_cell_angle_gamma  59.02828
_cell_volume       375.62585
_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 0.00000 0.00000 1.00000
  Pm1 Pm 0.50000 0.15018 0.69963 1.00000
  Pm2 Pm 1.00000 0.32178 0.35643 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Pm4 Pm 0.00000 0.67822 0.64357 1.00000
  Pm5 Pm 0.50000 0.84982 0.30037 1.00000
  Sn1 Sn 0.71871 0.12312 0.34567 1.00000
  Sn2 Sn 0.28129 0.53121 0.34567 1.00000
  Sn3 Sn 0.22010 0.30283 1.00000 1.00000
  Sn4 Sn 0.77990 0.69717 0.00000 1.00000
  Sn5 Sn 0.71871 0.46879 0.65433 1.00000
  Sn6 Sn 0.28129 0.87688 0.65433 1.00000
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