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AcPm2(AlSn)2

Alexandria ALEX

Alex-ID: agm004550146 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
AcPm2(AlSn)2
Alex-ID
agm004550146
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
198.83
ų
Cell a
4.7725
Å
Cell b
4.7725
Å
Cell c
10.4497
Å
α angle
76.80
°
β angle
76.80
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPm2(AlSn)2
Ac
1.00 · 14.3%
Pm
2.00 · 28.6%
Al
2.00 · 28.6%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.3127
eV/atom
Formation energy
-0.3390
eV/atom
Corrected total energy
-31.4794
eV
Raw total energy
-31.4794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8904
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

Ac3Sn4 Ac2Pm3Sn4 PmAl2 PmSn

Computed at

2022-06-21 23:43:57.636603

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: agm004550146).

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 agm004550146
data_agm004550146
_cell_length_a     4.77248
_cell_length_b     4.77248
_cell_length_c     10.44966
_cell_angle_alpha  76.79972
_cell_angle_beta   76.79972
_cell_angle_gamma  60.00000
_cell_volume       198.82554
_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 0.13230 0.13230 0.60309 1.00000
  Pm2 Pm 0.86770 0.86770 0.39691 1.00000
  Al1 Al 0.58470 0.58470 0.24591 1.00000
  Al2 Al 0.41530 0.41530 0.75409 1.00000
  Sn1 Sn 0.73797 0.73797 0.78608 1.00000
  Sn2 Sn 0.26203 0.26203 0.21392 1.00000
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