Navigation

HEAS Data Platform · Materials Science Database

Ce8Pu2Mn3

Alexandria ALEX

Alex-ID: agm010217822 · Space group: P1 (#1)

Basic Information

Formula
Ce8Pu2Mn3
Alex-ID
agm010217822
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
292.96
ų
Cell a
4.3241
Å
Cell b
10.1768
Å
Cell c
7.7829
Å
α angle
111.72
°
β angle
85.49
°
γ angle
112.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8Pu2Mn3
Ce
8.00 · 61.5%
Pu
2.00 · 15.4%
Mn
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1403
eV/atom
Formation energy
0.1083
eV/atom
Corrected total energy
-102.2350
eV
Raw total energy
-102.2350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
24.1575
Total magnetisation
-0.1549
μB

Additional Information

Prototype ID

A2B3C8_1060_spg1

Decomposition

Ce6Pu Pu Mn

Computed at

2024-03-18 08:44:29.427783

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: agm010217822).

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 agm010217822
data_agm010217822
_cell_length_a     4.32408
_cell_length_b     10.17675
_cell_length_c     7.78293
_cell_angle_alpha  111.72258
_cell_angle_beta   85.48843
_cell_angle_gamma  112.58796
_cell_volume       292.95529
_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 0.19542 0.69025 0.65178 1.00000
  Ce2 Ce 0.80068 0.31073 0.34567 1.00000
  Ce3 Ce 0.91478 0.98024 0.79175 1.00000
  Ce4 Ce 0.04962 0.01264 0.23785 1.00000
  Ce5 Ce 0.68517 0.63172 0.40465 1.00000
  Ce6 Ce 0.26242 0.33985 0.03170 1.00000
  Ce7 Ce 0.73638 0.66061 0.96532 1.00000
  Ce8 Ce 0.31603 0.37195 0.59291 1.00000
  Pu1 Pu 0.59042 0.11636 0.64673 1.00000
  Pu2 Pu 0.41622 0.88675 0.34442 1.00000
  Mn1 Mn 0.53532 0.99807 0.98898 1.00000
  Mn2 Mn 0.87470 0.45815 0.84407 1.00000
  Mn3 Mn 0.12285 0.54269 0.15417 1.00000
Get direct link