Navigation

HEAS Data Platform · Materials Science Database

CePu2Mn3

Alexandria ALEX

Alex-ID: agm005705002 · Space group: P-1 (#2)

Basic Information

Formula
CePu2Mn3
Alex-ID
agm005705002
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
215.72
ų
Cell a
4.7953
Å
Cell b
6.3274
Å
Cell c
7.6213
Å
α angle
107.85
°
β angle
78.54
°
γ angle
93.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePu2Mn3
Ce
2.00 · 16.7%
Pu
4.00 · 33.3%
Mn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1139
eV/atom
Formation energy
0.1052
eV/atom
Corrected total energy
-122.9500
eV
Raw total energy
-122.9500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
20.0402
Total magnetisation
10.8627
μB

Additional Information

Prototype ID

AB2C3_2620_spg2

Decomposition

Ce6Pu Pu Mn

Computed at

2023-08-23 05:14:26.668687

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: agm005705002).

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 agm005705002
data_agm005705002
_cell_length_a     4.79532
_cell_length_b     6.32737
_cell_length_c     7.62135
_cell_angle_alpha  107.85014
_cell_angle_beta   78.54102
_cell_angle_gamma  93.06146
_cell_volume       215.71892
_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 0.30472 0.35385 0.22233 1.00000
  Ce2 Ce 0.69528 0.64615 0.77767 1.00000
  Pu1 Pu 0.36982 0.88909 0.21245 1.00000
  Pu2 Pu 0.78160 0.63451 0.36205 1.00000
  Pu3 Pu 0.21840 0.36549 0.63795 1.00000
  Pu4 Pu 0.63018 0.11091 0.78755 1.00000
  Mn1 Mn 0.88098 0.32072 0.98462 1.00000
  Mn2 Mn 0.77363 0.13783 0.47269 1.00000
  Mn3 Mn 0.11902 0.67928 0.01538 1.00000
  Mn4 Mn 0.79822 0.01925 0.13577 1.00000
  Mn5 Mn 0.20178 0.98075 0.86423 1.00000
  Mn6 Mn 0.22637 0.86217 0.52731 1.00000
Get direct link