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Ac5PmSn6

Alexandria ALEX

Alex-ID: agm003676445 · Space group: Immm (#71)

Basic Information

Formula
Ac5PmSn6
Alex-ID
agm003676445
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
398.18
ų
Cell a
6.1085
Å
Cell b
9.4952
Å
Cell c
10.1349
Å
α angle
62.07
°
β angle
72.50
°
γ angle
50.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5PmSn6
Ac
5.00 · 41.7%
Pm
1.00 · 8.3%
Sn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1272
eV/atom
Formation energy
-0.6125
eV/atom
Corrected total energy
-56.6600
eV
Raw total energy
-56.6599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
12.9010
Total magnetisation
0.1489
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

Ac2Pm3Sn4 Ac3Sn4 AcSn

Computed at

2022-04-10 04:20:05.755534

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: agm003676445).

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 agm003676445
data_agm003676445
_cell_length_a     6.10851
_cell_length_b     9.49524
_cell_length_c     10.13493
_cell_angle_alpha  62.06684
_cell_angle_beta   72.49736
_cell_angle_gamma  50.05721
_cell_volume       398.18342
_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 0.50000 0.18193 0.63614 1.00000
  Ac2 Ac 1.00000 0.34653 0.30694 1.00000
  Ac3 Ac 0.50000 0.50000 0.00000 1.00000
  Ac4 Ac 0.00000 0.65347 0.69306 1.00000
  Ac5 Ac 0.50000 0.81807 0.36386 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.77977 0.05739 0.32526 1.00000
  Sn2 Sn 0.22023 0.61734 0.32526 1.00000
  Sn3 Sn 0.29365 0.20625 0.00000 1.00000
  Sn4 Sn 0.70635 0.79375 1.00000 1.00000
  Sn5 Sn 0.77977 0.38266 0.67474 1.00000
  Sn6 Sn 0.22023 0.94261 0.67474 1.00000
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