Navigation

HEAS Data Platform · Materials Science Database

CePm6Sn5

Alexandria ALEX

Alex-ID: agm003676465 · Space group: C2/m (#12)

Basic Information

Formula
CePm6Sn5
Alex-ID
agm003676465
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
379.89
ų
Cell a
7.0657
Å
Cell b
9.2348
Å
Cell c
7.5604
Å
α angle
52.36
°
β angle
81.82
°
γ angle
76.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm6Sn5
Ce
1.00 · 8.3%
Pm
6.00 · 50.0%
Sn
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2374
eV/atom
Formation energy
-0.4818
eV/atom
Corrected total energy
-60.2331
eV
Raw total energy
-60.2331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
16.5282
Total magnetisation
2.8562
μB

Additional Information

Prototype ID

AB5C6_57_spg12

Decomposition

Pm5Sn4 CePmSn

Computed at

2022-04-10 03:55:57.321773

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: agm003676465).

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 agm003676465
data_agm003676465
_cell_length_a     7.06568
_cell_length_b     9.23480
_cell_length_c     7.56041
_cell_angle_alpha  52.35737
_cell_angle_beta   81.82392
_cell_angle_gamma  76.53449
_cell_volume       379.88788
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.71742 0.10326 0.36725 1.00000
  Pm2 Pm 0.28258 0.52949 0.36725 1.00000
  Pm3 Pm 0.19985 0.30663 1.00000 1.00000
  Pm4 Pm 0.80015 0.69337 0.00000 1.00000
  Pm5 Pm 0.71742 0.47051 0.63275 1.00000
  Pm6 Pm 0.28258 0.89674 0.63275 1.00000
  Sn1 Sn 0.50000 0.12015 0.75970 1.00000
  Sn2 Sn 1.00000 0.28329 0.43343 1.00000
  Sn3 Sn 0.50000 0.50000 0.00000 1.00000
  Sn4 Sn 0.00000 0.71671 0.56657 1.00000
  Sn5 Sn 0.50000 0.87985 0.24030 1.00000
Get direct link