Pu11Mn16
Alexandria ALEXAlex-ID: agm007752857 · Space group: R-3 (#148)
Basic Information
Formula
Pu11Mn16
Alex-ID
agm007752857
Elements
2
Sites
54
Space group
R-3 (#148)
Crystal system
trigonal
Volume
886.30
ų
Cell a
9.7222
Å
Cell b
9.7222
Å
Cell c
9.7222
Å
α angle
80.71
°
β angle
80.71
°
γ angle
80.71
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pu11Mn16
Pu
22.00 · 40.7%
Mn
32.00 · 59.3%
Energy & Stability
Energy above hull
0.1189
eV/atom
Formation energy
0.1189
eV/atom
Corrected total energy
-602.3082
eV
Raw total energy
-602.3082
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
113.8777
Total magnetisation
21.4903
μB
Additional Information
Prototype ID
A11B16_1_spg148
Decomposition
Mn Pu
Computed at
2024-07-11 08:53:21.834810
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: agm007752857).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007752857
data_agm007752857
_cell_length_a 9.72221
_cell_length_b 9.72221
_cell_length_c 9.72221
_cell_angle_alpha 80.70671
_cell_angle_beta 80.70671
_cell_angle_gamma 80.70671
_cell_volume 886.29774
_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
Pu1 Pu 0.57898 0.88461 0.40188 1.00000
Pu2 Pu 0.11539 0.59812 0.42102 1.00000
Pu3 Pu 0.42616 0.42616 0.42616 1.00000
Pu4 Pu 0.14809 0.42895 0.98088 1.00000
Pu5 Pu 0.57384 0.57384 0.57384 1.00000
Pu6 Pu 0.85191 0.57105 0.01912 1.00000
Pu7 Pu 0.07448 0.71911 0.11136 1.00000
Pu8 Pu 0.59812 0.42102 0.11539 1.00000
Pu9 Pu 0.42895 0.98088 0.14809 1.00000
Pu10 Pu 0.01912 0.85191 0.57105 1.00000
Pu11 Pu 0.18347 0.18347 0.18347 1.00000
Pu12 Pu 0.88461 0.40188 0.57898 1.00000
Pu13 Pu 0.98088 0.14809 0.42895 1.00000
Pu14 Pu 0.71911 0.11136 0.07448 1.00000
Pu15 Pu 0.42102 0.11539 0.59812 1.00000
Pu16 Pu 0.57105 0.01912 0.85191 1.00000
Pu17 Pu 0.40188 0.57898 0.88461 1.00000
Pu18 Pu 0.81653 0.81653 0.81653 1.00000
Pu19 Pu 0.28089 0.88864 0.92552 1.00000
Pu20 Pu 0.11136 0.07448 0.71911 1.00000
Pu21 Pu 0.92552 0.28089 0.88864 1.00000
Pu22 Pu 0.88864 0.92552 0.28089 1.00000
Mn1 Mn 0.72499 0.82998 0.10674 1.00000
Mn2 Mn 0.72173 0.98562 0.55944 1.00000
Mn3 Mn 0.82496 0.64467 0.32194 1.00000
Mn4 Mn 0.67806 0.17504 0.35533 1.00000
Mn5 Mn 0.71068 0.55652 0.80403 1.00000
Mn6 Mn 0.17002 0.89326 0.27501 1.00000
Mn7 Mn 0.80403 0.71068 0.55652 1.00000
Mn8 Mn 0.32194 0.82496 0.64467 1.00000
Mn9 Mn 0.33696 0.74422 0.41240 1.00000
Mn10 Mn 0.35533 0.67806 0.17504 1.00000
Mn11 Mn 0.74422 0.41240 0.33696 1.00000
Mn12 Mn 0.01438 0.44056 0.27827 1.00000
Mn13 Mn 0.10674 0.72499 0.82998 1.00000
Mn14 Mn 0.06247 0.06247 0.06247 1.00000
Mn15 Mn 0.55944 0.72173 0.98562 1.00000
Mn16 Mn 0.44056 0.27827 0.01438 1.00000
Mn17 Mn 0.27827 0.01438 0.44056 1.00000
Mn18 Mn 0.93753 0.93753 0.93753 1.00000
Mn19 Mn 0.98562 0.55944 0.72173 1.00000
Mn20 Mn 0.64467 0.32194 0.82496 1.00000
Mn21 Mn 0.55652 0.80403 0.71068 1.00000
Mn22 Mn 0.28932 0.44348 0.19597 1.00000
Mn23 Mn 0.17504 0.35533 0.67806 1.00000
Mn24 Mn 0.44348 0.19597 0.28932 1.00000
Mn25 Mn 0.41240 0.33696 0.74422 1.00000
Mn26 Mn 0.25578 0.58760 0.66304 1.00000
Mn27 Mn 0.19597 0.28932 0.44348 1.00000
Mn28 Mn 0.66304 0.25578 0.58760 1.00000
Mn29 Mn 0.82998 0.10674 0.72499 1.00000
Mn30 Mn 0.27501 0.17002 0.89326 1.00000
Mn31 Mn 0.58760 0.66304 0.25578 1.00000
Mn32 Mn 0.89326 0.27501 0.17002 1.00000
