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Ce5PmSn6

Alexandria ALEX

Alex-ID: agm006089313 · Space group: Cmmm (#65)

Basic Information

Formula
Ce5PmSn6
Alex-ID
agm006089313
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
332.14
ų
Cell a
4.9591
Å
Cell b
9.0063
Å
Cell c
7.8391
Å
α angle
90.00
°
β angle
71.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5PmSn6
Sn
6.00 · 50.0%
Ce
5.00 · 41.7%
Pm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-0.6027
eV/atom
Corrected total energy
-65.6694
eV
Raw total energy
-65.6694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
33.0726
Total magnetisation
5.0664
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

PmSn Ce2Sn3 Ce5Sn4

Computed at

2023-09-08 21:19:28.259073

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: agm006089313).

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 agm006089313
data_agm006089313
_cell_length_a     4.95911
_cell_length_b     9.00628
_cell_length_c     7.83906
_cell_angle_alpha  90.00001
_cell_angle_beta   71.56024
_cell_angle_gamma  90.00004
_cell_volume       332.14068
_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
  Sn1 Sn 0.83393 0.74980 0.33214 1.00000
  Sn2 Sn 0.83393 0.25020 0.33214 1.00000
  Sn3 Sn 0.50000 0.24915 0.00000 1.00000
  Sn4 Sn 0.50000 0.75085 1.00000 1.00000
  Sn5 Sn 0.16607 0.74980 0.66786 1.00000
  Sn6 Sn 0.16607 0.25020 0.66786 1.00000
  Ce1 Ce 0.66670 0.50000 0.66660 1.00000
  Ce2 Ce 0.33193 0.00000 0.33613 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Ce4 Ce 0.66807 1.00000 0.66387 1.00000
  Ce5 Ce 0.33330 0.50000 0.33340 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
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