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CePu2(MgSn)2

Alexandria ALEX

Alex-ID: agm004550101 · Space group: R-3m (#166)

Basic Information

Formula
CePu2(MgSn)2
Alex-ID
agm004550101
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
182.81
ų
Cell a
5.0370
Å
Cell b
5.0370
Å
Cell c
8.8138
Å
α angle
73.40
°
β angle
73.40
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePu2(MgSn)2
Ce
1.00 · 14.3%
Pu
2.00 · 28.6%
Mg
2.00 · 28.6%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1289
eV/atom
Formation energy
-0.2174
eV/atom
Corrected total energy
-47.3146
eV
Raw total energy
-47.3146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.2193
Total magnetisation
-13.6518
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

CePu(MgSn)2 Pu

Computed at

2022-06-22 08:36:47.559539

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: agm004550101).

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 agm004550101
data_agm004550101
_cell_length_a     5.03701
_cell_length_b     5.03701
_cell_length_c     8.81381
_cell_angle_alpha  73.39659
_cell_angle_beta   73.39659
_cell_angle_gamma  60.00000
_cell_volume       182.81481
_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
  Pu1 Pu 0.14246 0.14246 0.57262 1.00000
  Pu2 Pu 0.85754 0.85754 0.42738 1.00000
  Mg1 Mg 0.57752 0.57752 0.26744 1.00000
  Mg2 Mg 0.42248 0.42248 0.73256 1.00000
  Sn1 Sn 0.73089 0.73089 0.80733 1.00000
  Sn2 Sn 0.26911 0.26911 0.19267 1.00000
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