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Ce7PrSn4

Alexandria ALEX

Alex-ID: agm003666450 · Space group: C2/m (#12)

Basic Information

Formula
Ce7PrSn4
Alex-ID
agm003666450
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
358.80
ų
Cell a
5.9116
Å
Cell b
10.2777
Å
Cell c
6.8394
Å
α angle
84.08
°
β angle
64.39
°
γ angle
73.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce7PrSn4
Ce
7.00 · 58.3%
Pr
1.00 · 8.3%
Sn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2932
eV/atom
Formation energy
-0.2248
eV/atom
Corrected total energy
-65.0305
eV
Raw total energy
-65.0305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
35.2728
Total magnetisation
7.2697
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

CePr4Sn3 Ce3Sn Ce5Sn4

Computed at

2022-04-20 18:14:46.518234

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: agm003666450).

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 agm003666450
data_agm003666450
_cell_length_a     5.91164
_cell_length_b     10.27775
_cell_length_c     6.83941
_cell_angle_alpha  84.08133
_cell_angle_beta   64.39436
_cell_angle_gamma  73.28603
_cell_volume       358.79987
_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 0.79769 0.89121 0.51340 1.00000
  Ce2 Ce 0.20231 0.10879 0.48660 1.00000
  Ce3 Ce 0.03375 0.64620 0.28631 1.00000
  Ce4 Ce 0.96625 0.35380 0.71369 1.00000
  Ce5 Ce 0.34517 0.56221 0.74745 1.00000
  Ce6 Ce 0.50000 0.00000 0.00000 1.00000
  Ce7 Ce 0.65483 0.43779 0.25255 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.58461 0.21873 0.61204 1.00000
  Sn2 Sn 0.41539 0.78127 0.38796 1.00000
  Sn3 Sn 0.71802 0.67371 0.89025 1.00000
  Sn4 Sn 0.28198 0.32629 0.10975 1.00000
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