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Ac7PmSn4

Alexandria ALEX

Alex-ID: agm003666462 · Space group: C2/m (#12)

Basic Information

Formula
Ac7PmSn4
Alex-ID
agm003666462
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
462.34
ų
Cell a
6.2340
Å
Cell b
10.1482
Å
Cell c
8.3255
Å
α angle
78.14
°
β angle
68.01
°
γ angle
72.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac7PmSn4
Ac
7.00 · 58.3%
Pm
1.00 · 8.3%
Sn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3355
eV/atom
Formation energy
-0.2240
eV/atom
Corrected total energy
-52.2085
eV
Raw total energy
-52.2085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
10.9940
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Ac5Sn3 Ac2Pm3Sn4 Ac

Computed at

2022-04-27 20:05:59.499236

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: agm003666462).

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 agm003666462
data_agm003666462
_cell_length_a     6.23402
_cell_length_b     10.14818
_cell_length_c     8.32555
_cell_angle_alpha  78.14177
_cell_angle_beta   68.01332
_cell_angle_gamma  72.11246
_cell_volume       462.34103
_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 0.78937 0.89128 0.52998 1.00000
  Ac2 Ac 0.21063 0.10872 0.47002 1.00000
  Ac3 Ac 0.06226 0.62398 0.25149 1.00000
  Ac4 Ac 0.93774 0.37602 0.74851 1.00000
  Ac5 Ac 0.30327 0.63074 0.76271 1.00000
  Ac6 Ac 0.50000 0.00000 0.00000 1.00000
  Ac7 Ac 0.69673 0.36926 0.23729 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.55900 0.24121 0.64079 1.00000
  Sn2 Sn 0.44100 0.75879 0.35921 1.00000
  Sn3 Sn 0.69244 0.66856 0.94656 1.00000
  Sn4 Sn 0.30756 0.33144 0.05344 1.00000
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