Ce11MnS16
Alexandria ALEXAlex-ID: agm005266015 · Space group: P2_12_12 (#18)
Basic Information
Formula
Ce11MnS16
Alex-ID
agm005266015
Elements
3
Sites
56
Space group
P2_12_12 (#18)
Crystal system
orthorhombic
Volume
1,230.51
ų
Cell a
29.4647
Å
Cell b
8.4597
Å
Cell c
8.5969
Å
α angle
90.00
°
β angle
54.30
°
γ angle
54.95
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ce11MnS16
Ce
22.00 · 39.3%
Mn
2.00 · 3.6%
S
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0573
eV/atom
Formation energy
-2.2734
eV/atom
Corrected total energy
-408.2735
eV
Raw total energy
-387.0428
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
120.0033
Total magnetisation
34.9394
μB
Additional Information
Prototype ID
AB11C16_3_spg18
Decomposition
Ce2S3 Mn CeS
Computed at
2023-04-20 08:23:32.763094
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: agm005266015).
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 agm005266015
data_agm005266015
_cell_length_a 29.46465
_cell_length_b 8.45972
_cell_length_c 8.59694
_cell_angle_alpha 90.00000
_cell_angle_beta 54.29988
_cell_angle_gamma 54.95439
_cell_volume 1230.51467
_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 0.00129 0.12321 0.74170 1.00000
Ce2 Ce 0.06006 0.63275 0.37942 1.00000
Ce3 Ce 0.12538 0.25039 0.62845 1.00000
Ce4 Ce 0.25207 0.36714 0.24237 1.00000
Ce5 Ce 0.18994 0.87301 0.12058 1.00000
Ce6 Ce 0.24871 0.12836 0.75830 1.00000
Ce7 Ce 0.12462 0.75191 0.87155 1.00000
Ce8 Ce 0.31542 0.62457 0.35710 1.00000
Ce9 Ce 0.37500 0.25000 0.61755 1.00000
Ce10 Ce 0.50129 0.37164 0.25315 1.00000
Ce11 Ce 0.43458 0.87543 0.11877 1.00000
Ce12 Ce 0.49793 0.13286 0.75066 1.00000
Ce13 Ce 0.56006 0.62699 0.38033 1.00000
Ce14 Ce 0.62462 0.24961 0.62997 1.00000
Ce15 Ce 0.74871 0.37679 0.24685 1.00000
Ce16 Ce 0.68994 0.86725 0.11967 1.00000
Ce17 Ce 0.75207 0.12457 0.74934 1.00000
Ce18 Ce 0.62538 0.74809 0.87003 1.00000
Ce19 Ce 0.81542 0.61376 0.38123 1.00000
Ce20 Ce 0.99793 0.37543 0.25763 1.00000
Ce21 Ce 0.93458 0.88624 0.14290 1.00000
Ce22 Ce 0.87500 0.75000 0.88245 1.00000
Mn1 Mn 0.37500 0.75000 0.79892 1.00000
Mn2 Mn 0.87500 0.25000 0.70108 1.00000
S1 S 0.08535 0.50535 0.00626 1.00000
S2 S 0.03981 0.34621 0.49715 1.00000
S3 S 0.02513 0.01812 0.36795 1.00000
S4 S 0.22487 0.11865 0.13205 1.00000
S5 S 0.21019 0.50544 0.00285 1.00000
S6 S 0.08855 0.64707 0.64637 1.00000
S7 S 0.16145 0.00127 0.85363 1.00000
S8 S 0.16465 0.84673 0.49374 1.00000
S9 S 0.33961 0.50489 0.98269 1.00000
S10 S 0.28735 0.35483 0.49727 1.00000
S11 S 0.28409 0.01205 0.37006 1.00000
S12 S 0.46265 0.14517 0.14666 1.00000
S13 S 0.46591 0.48795 0.00643 1.00000
S14 S 0.41039 0.99511 0.84113 1.00000
S15 S 0.33707 0.64989 0.63921 1.00000
S16 S 0.41293 0.85011 0.48747 1.00000
S17 S 0.58855 0.49873 0.99942 1.00000
S18 S 0.52513 0.38135 0.53152 1.00000
S19 S 0.53981 0.99456 0.34362 1.00000
S20 S 0.71019 0.15379 0.15638 1.00000
S21 S 0.72487 0.48188 0.96848 1.00000
S22 S 0.66465 0.99465 0.84765 1.00000
S23 S 0.58535 0.65327 0.65235 1.00000
S24 S 0.66145 0.85293 0.50058 1.00000
S25 S 0.83707 0.50185 0.01253 1.00000
S26 S 0.78409 0.35158 0.49357 1.00000
S27 S 0.78735 0.99578 0.35334 1.00000
S28 S 0.96591 0.14842 0.12994 1.00000
S29 S 0.96265 0.50422 0.00273 1.00000
S30 S 0.91293 0.99815 0.86079 1.00000
S31 S 0.83961 0.63667 0.65887 1.00000
S32 S 0.91039 0.86333 0.51731 1.00000
