CePuMn14C
Alexandria ALEXAlex-ID: agm023030686 · Space group: P4_2/mnm (#136)
Basic Information
Formula
CePuMn14C
Alex-ID
agm023030686
Elements
4
Sites
68
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
879.00
ų
Cell a
8.7312
Å
Cell b
8.7312
Å
Cell c
11.5304
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CePuMn14C
Ce
4.00 · 5.9%
Pu
4.00 · 5.9%
Mn
56.00 · 82.4%
C
4.00 · 5.9%
Energy & Stability
Energy above hull
0.0443
eV/atom
Formation energy
-0.0019
eV/atom
Corrected total energy
-631.5838
eV
Raw total energy
-631.5838
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
88.4947
Total magnetisation
29.8860
μB
Additional Information
Prototype ID
ABCD14_0_spg136
Decomposition
Mn Ce(MnC)2 Ce6Pu Pu
Computed at
2024-11-15 22:47:54.410416
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: agm023030686).
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 agm023030686
data_agm023030686
_cell_length_a 8.73117
_cell_length_b 8.73117
_cell_length_c 11.53041
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 879.00130
_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 0.13707 0.13707 0.50000 1.00000
Ce2 Ce 0.86293 0.86293 0.50000 1.00000
Ce3 Ce 0.36293 0.63707 0.00000 1.00000
Ce4 Ce 0.63707 0.36293 0.00000 1.00000
Pu1 Pu 0.74109 0.25891 0.50000 1.00000
Pu2 Pu 0.25891 0.74109 0.50000 1.00000
Pu3 Pu 0.75891 0.75891 0.00000 1.00000
Pu4 Pu 0.24109 0.24109 0.00000 1.00000
Mn1 Mn 0.00000 0.00000 0.11420 1.00000
Mn2 Mn 0.50000 0.50000 0.61420 1.00000
Mn3 Mn 0.00000 0.00000 0.88580 1.00000
Mn4 Mn 0.50000 0.50000 0.38580 1.00000
Mn5 Mn 0.64225 0.03673 0.32076 1.00000
Mn6 Mn 0.35775 0.96327 0.32076 1.00000
Mn7 Mn 0.85775 0.53673 0.82076 1.00000
Mn8 Mn 0.14225 0.46327 0.82076 1.00000
Mn9 Mn 0.35775 0.96327 0.67924 1.00000
Mn10 Mn 0.64225 0.03673 0.67924 1.00000
Mn11 Mn 0.14225 0.46327 0.17924 1.00000
Mn12 Mn 0.85775 0.53673 0.17924 1.00000
Mn13 Mn 0.03673 0.64225 0.32076 1.00000
Mn14 Mn 0.96327 0.35775 0.32076 1.00000
Mn15 Mn 0.53673 0.85775 0.82076 1.00000
Mn16 Mn 0.46327 0.14225 0.82076 1.00000
Mn17 Mn 0.96327 0.35775 0.67924 1.00000
Mn18 Mn 0.03673 0.64225 0.67924 1.00000
Mn19 Mn 0.46327 0.14225 0.17924 1.00000
Mn20 Mn 0.53673 0.85775 0.17924 1.00000
Mn21 Mn 0.43044 0.22243 0.38026 1.00000
Mn22 Mn 0.56956 0.77757 0.38026 1.00000
Mn23 Mn 0.06956 0.72243 0.88026 1.00000
Mn24 Mn 0.93044 0.27757 0.88026 1.00000
Mn25 Mn 0.56956 0.77757 0.61974 1.00000
Mn26 Mn 0.43044 0.22243 0.61974 1.00000
Mn27 Mn 0.93044 0.27757 0.11974 1.00000
Mn28 Mn 0.06956 0.72243 0.11974 1.00000
Mn29 Mn 0.22243 0.43044 0.38026 1.00000
Mn30 Mn 0.77757 0.56956 0.38026 1.00000
Mn31 Mn 0.72243 0.06956 0.88026 1.00000
Mn32 Mn 0.27757 0.93044 0.88026 1.00000
Mn33 Mn 0.77757 0.56956 0.61974 1.00000
Mn34 Mn 0.22243 0.43044 0.61974 1.00000
Mn35 Mn 0.27757 0.93044 0.11974 1.00000
Mn36 Mn 0.72243 0.06956 0.11974 1.00000
Mn37 Mn 0.67918 0.32082 0.26451 1.00000
Mn38 Mn 0.32082 0.67918 0.26451 1.00000
Mn39 Mn 0.82082 0.82082 0.76451 1.00000
Mn40 Mn 0.17918 0.17918 0.76451 1.00000
Mn41 Mn 0.32082 0.67918 0.73549 1.00000
Mn42 Mn 0.67918 0.32082 0.73549 1.00000
Mn43 Mn 0.17918 0.17918 0.23549 1.00000
Mn44 Mn 0.82082 0.82082 0.23549 1.00000
Mn45 Mn 0.89572 0.10428 0.29596 1.00000
Mn46 Mn 0.10428 0.89572 0.29596 1.00000
Mn47 Mn 0.60428 0.60428 0.79596 1.00000
Mn48 Mn 0.39572 0.39572 0.79596 1.00000
Mn49 Mn 0.10428 0.89572 0.70404 1.00000
Mn50 Mn 0.89572 0.10428 0.70404 1.00000
Mn51 Mn 0.39572 0.39572 0.20404 1.00000
Mn52 Mn 0.60428 0.60428 0.20404 1.00000
Mn53 Mn 0.50000 0.00000 0.50000 1.00000
Mn54 Mn 0.00000 0.50000 0.00000 1.00000
Mn55 Mn 0.00000 0.50000 0.50000 1.00000
Mn56 Mn 0.50000 0.00000 0.00000 1.00000
C1 C 0.37705 0.37705 0.50000 1.00000
C2 C 0.62295 0.62295 0.50000 1.00000
C3 C 0.12295 0.87705 0.00000 1.00000
C4 C 0.87705 0.12295 0.00000 1.00000
