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Ce2Pu2MnSn2

Alexandria ALEX

Alex-ID: agm024061069 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ce2Pu2MnSn2
Alex-ID
agm024061069
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
192.84
ų
Cell a
9.0819
Å
Cell b
9.0819
Å
Cell c
9.0819
Å
α angle
149.46
°
β angle
149.46
°
γ angle
43.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pu2MnSn2
Ce
2.00 · 28.6%
Pu
2.00 · 28.6%
Mn
1.00 · 14.3%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1443
eV/atom
Formation energy
-0.2328
eV/atom
Corrected total energy
-59.3362
eV
Raw total energy
-59.3362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
24.4459
Total magnetisation
-8.3865
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Pu2Sn Ce6PuSn2 PuSn Mn

Computed at

2024-09-05 00:17:41.611129

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: agm024061069).

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 agm024061069
data_agm024061069
_cell_length_a     9.08192
_cell_length_b     9.08192
_cell_length_c     9.08192
_cell_angle_alpha  149.46397
_cell_angle_beta   149.46397
_cell_angle_gamma  43.72881
_cell_volume       192.83616
_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 0.16949 0.16949 0.00000 1.00000
  Ce2 Ce 0.83051 0.83051 0.00000 1.00000
  Pu1 Pu 0.00000 0.50000 0.50000 1.00000
  Pu2 Pu 0.50000 0.00000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.35967 0.35967 0.00000 1.00000
  Sn2 Sn 0.64033 0.64033 0.00000 1.00000
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