Pr11C11Cl7
Alexandria ALEXAlex-ID: agm005234409 · Space group: P2_1/c (#14)
Basic Information
Formula
Pr11C11Cl7
Alex-ID
agm005234409
Elements
3
Sites
116
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,422.53
ų
Cell a
47.1009
Å
Cell b
6.8660
Å
Cell c
7.7088
Å
α angle
76.35
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pr11C11Cl7
Pr
44.00 · 37.9%
C
44.00 · 37.9%
Cl
28.00 · 24.1%
Energy & Stability
Energy above hull
0.0019
eV/atom
Formation energy
-1.1048
eV/atom
Corrected total energy
-779.6136
eV
Raw total energy
-779.6136
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
35.4596
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A7B11C11_0_spg14
Decomposition
Pr18C18Cl11 Pr14C14Cl9
Computed at
2023-04-29 08:10:58.586886
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: agm005234409).
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 agm005234409
data_agm005234409
_cell_length_a 47.10086
_cell_length_b 6.86598
_cell_length_c 7.70878
_cell_angle_alpha 76.34763
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2422.53259
_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
Pr1 Pr 0.95048 0.86796 0.39581 1.00000
Pr2 Pr 0.45048 0.63204 0.60419 1.00000
Pr3 Pr 0.04952 0.13204 0.60419 1.00000
Pr4 Pr 0.54953 0.36796 0.39581 1.00000
Pr5 Pr 0.91143 0.36432 0.40137 1.00000
Pr6 Pr 0.41143 0.13568 0.59863 1.00000
Pr7 Pr 0.08857 0.63568 0.59863 1.00000
Pr8 Pr 0.58857 0.86432 0.40137 1.00000
Pr9 Pr 0.82306 0.35391 0.24752 1.00000
Pr10 Pr 0.32306 0.14609 0.75248 1.00000
Pr11 Pr 0.17694 0.64609 0.75248 1.00000
Pr12 Pr 0.67694 0.85391 0.24752 1.00000
Pr13 Pr 0.96007 0.14120 0.76929 1.00000
Pr14 Pr 0.46007 0.35880 0.23071 1.00000
Pr15 Pr 0.03993 0.85880 0.23071 1.00000
Pr16 Pr 0.53993 0.64120 0.76929 1.00000
Pr17 Pr 0.99661 0.37224 0.31313 1.00000
Pr18 Pr 0.49661 0.12776 0.68687 1.00000
Pr19 Pr 0.00339 0.62776 0.68687 1.00000
Pr20 Pr 0.50339 0.87224 0.31313 1.00000
Pr21 Pr 0.85816 0.12182 0.69887 1.00000
Pr22 Pr 0.35816 0.37818 0.30113 1.00000
Pr23 Pr 0.14184 0.87818 0.30113 1.00000
Pr24 Pr 0.64184 0.62182 0.69887 1.00000
Pr25 Pr 0.76971 0.11291 0.54078 1.00000
Pr26 Pr 0.26971 0.38709 0.45922 1.00000
Pr27 Pr 0.23029 0.88709 0.45922 1.00000
Pr28 Pr 0.73029 0.61291 0.54078 1.00000
Pr29 Pr 0.81475 0.61591 0.62142 1.00000
Pr30 Pr 0.31475 0.88409 0.37858 1.00000
Pr31 Pr 0.18525 0.38409 0.37858 1.00000
Pr32 Pr 0.68525 0.11591 0.62142 1.00000
Pr33 Pr 0.86599 0.86206 0.32483 1.00000
Pr34 Pr 0.36599 0.63794 0.67517 1.00000
Pr35 Pr 0.13401 0.13794 0.67517 1.00000
Pr36 Pr 0.63401 0.36206 0.32483 1.00000
Pr37 Pr 0.90408 0.63512 0.77406 1.00000
Pr38 Pr 0.40408 0.86488 0.22594 1.00000
Pr39 Pr 0.09592 0.36488 0.22594 1.00000
Pr40 Pr 0.59592 0.13512 0.77406 1.00000
Pr41 Pr 0.77816 0.84167 0.16891 1.00000
Pr42 Pr 0.27816 0.65833 0.83109 1.00000
Pr43 Pr 0.22184 0.15833 0.83109 1.00000
Pr44 Pr 0.72184 0.34167 0.16891 1.00000
C1 C 0.80982 0.95881 0.37163 1.00000
C2 C 0.30982 0.54119 0.62837 1.00000
C3 C 0.19018 0.04119 0.62837 1.00000
C4 C 0.69018 0.45881 0.37163 1.00000
C5 C 0.96363 0.47658 0.51383 1.00000
C6 C 0.46363 0.02342 0.48617 1.00000
C7 C 0.03637 0.52342 0.48617 1.00000
C8 C 0.53637 0.97658 0.51383 1.00000
C9 C 0.87145 0.51881 0.57469 1.00000
C10 C 0.37145 0.98119 0.42531 1.00000
C11 C 0.12855 0.48119 0.42531 1.00000
C12 C 0.62855 0.01881 0.57469 1.00000
C13 C 0.89877 0.97279 0.52476 1.00000
C14 C 0.39877 0.52721 0.47524 1.00000
C15 C 0.10123 0.02721 0.47524 1.00000
C16 C 0.60123 0.47279 0.52476 1.00000
C17 C 0.82635 0.01582 0.49404 1.00000
C18 C 0.32635 0.48418 0.50596 1.00000
C19 C 0.17365 0.98418 0.50596 1.00000
C20 C 0.67365 0.51582 0.49404 1.00000
C21 C 0.91884 0.02251 0.63235 1.00000
C22 C 0.41884 0.47749 0.36765 1.00000
C23 C 0.08116 0.97749 0.36765 1.00000
C24 C 0.58116 0.52251 0.63235 1.00000
C25 C 0.78246 0.50411 0.41955 1.00000
C26 C 0.28246 0.99589 0.58045 1.00000
C27 C 0.21754 0.49589 0.58045 1.00000
C28 C 0.71754 0.00411 0.41955 1.00000
C29 C 0.73743 0.95464 0.31060 1.00000
C30 C 0.23743 0.54536 0.68940 1.00000
C31 C 0.26257 0.04536 0.68940 1.00000
C32 C 0.76257 0.45464 0.31060 1.00000
C33 C 0.99194 0.02810 0.56124 1.00000
C34 C 0.49194 0.47190 0.43876 1.00000
C35 C 0.00806 0.97190 0.43876 1.00000
C36 C 0.50806 0.52810 0.56124 1.00000
C37 C 0.94402 0.52436 0.62612 1.00000
C38 C 0.44402 0.97564 0.37388 1.00000
C39 C 0.05598 0.47564 0.37388 1.00000
C40 C 0.55598 0.02436 0.62612 1.00000
C41 C 0.85476 0.46105 0.45388 1.00000
C42 C 0.35476 0.03895 0.54612 1.00000
C43 C 0.14524 0.53895 0.54612 1.00000
C44 C 0.64524 0.96105 0.45388 1.00000
Cl1 Cl 0.94718 0.25339 0.12540 1.00000
Cl2 Cl 0.44718 0.24661 0.87460 1.00000
Cl3 Cl 0.05282 0.74661 0.87460 1.00000
Cl4 Cl 0.55282 0.75339 0.12540 1.00000
Cl5 Cl 0.91329 0.75021 0.12769 1.00000
Cl6 Cl 0.41329 0.74979 0.87231 1.00000
Cl7 Cl 0.08671 0.24979 0.87231 1.00000
Cl8 Cl 0.58671 0.25021 0.12769 1.00000
Cl9 Cl 0.76668 0.72804 0.81589 1.00000
Cl10 Cl 0.26668 0.77196 0.18411 1.00000
Cl11 Cl 0.23332 0.27196 0.18411 1.00000
Cl12 Cl 0.73332 0.22804 0.81589 1.00000
Cl13 Cl 0.83996 0.73898 0.97414 1.00000
Cl14 Cl 0.33996 0.76102 0.02586 1.00000
Cl15 Cl 0.16004 0.26102 0.02586 1.00000
Cl16 Cl 0.66004 0.23898 0.97414 1.00000
Cl17 Cl 0.80550 0.22310 0.88430 1.00000
Cl18 Cl 0.30550 0.27690 0.11570 1.00000
Cl19 Cl 0.19450 0.77690 0.11570 1.00000
Cl20 Cl 0.69450 0.72310 0.88430 1.00000
Cl21 Cl 0.87531 0.25475 0.06075 1.00000
Cl22 Cl 0.37531 0.24525 0.93925 1.00000
Cl23 Cl 0.12469 0.74525 0.93925 1.00000
Cl24 Cl 0.62469 0.75475 0.06075 1.00000
Cl25 Cl 0.98442 0.75584 0.04924 1.00000
Cl26 Cl 0.48442 0.74416 0.95076 1.00000
Cl27 Cl 0.01558 0.24416 0.95076 1.00000
Cl28 Cl 0.51558 0.25584 0.04924 1.00000
