Ca2Pr19(CoI12)3
Alexandria ALEXAlex-ID: agm005273790 · Space group: P-1 (#2)
Basic Information
Formula
Ca2Pr19(CoI12)3
Alex-ID
agm005273790
Elements
4
Sites
60
Space group
P-1 (#2)
Crystal system
triclinic
Volume
2,548.71
ų
Cell a
10.0192
Å
Cell b
10.0679
Å
Cell c
26.5487
Å
α angle
93.60
°
β angle
93.62
°
γ angle
106.85
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pr19(CoI12)3
Ca
2.00 · 3.3%
Pr
19.00 · 31.7%
Co
3.00 · 5.0%
I
36.00 · 60.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.2621
eV/atom
Corrected total energy
-247.8017
eV
Raw total energy
-247.8017
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
32.1778
Total magnetisation
2.0543
μB
Additional Information
Prototype ID
A2B3C19D36_0_spg2
Decomposition
Ca2Pr19(CoI12)3
Computed at
2023-03-17 06:07:58.995097
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: agm005273790).
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 agm005273790
data_agm005273790
_cell_length_a 10.01917
_cell_length_b 10.06794
_cell_length_c 26.54871
_cell_angle_alpha 93.59644
_cell_angle_beta 93.61847
_cell_angle_gamma 106.85089
_cell_volume 2548.71353
_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
Ca1 Ca 0.16717 0.16668 0.83331 1.00000
Ca2 Ca 0.83283 0.83332 0.16669 1.00000
Pr1 Pr 0.57791 0.49986 0.89854 1.00000
Pr2 Pr 0.24094 0.16603 0.23343 1.00000
Pr3 Pr 0.91063 0.83602 0.56753 1.00000
Pr4 Pr 0.40748 0.20368 0.99163 1.00000
Pr5 Pr 0.07468 0.87441 0.32469 1.00000
Pr6 Pr 0.74424 0.54371 0.65886 1.00000
Pr7 Pr 0.24323 0.50697 0.96800 1.00000
Pr8 Pr 0.90154 0.17363 0.30034 1.00000
Pr9 Pr 0.57046 0.84346 0.63461 1.00000
Pr10 Pr 0.75906 0.83397 0.76657 1.00000
Pr11 Pr 0.42209 0.50014 0.10146 1.00000
Pr12 Pr 0.08937 0.16398 0.43247 1.00000
Pr13 Pr 0.92532 0.12559 0.67531 1.00000
Pr14 Pr 0.59252 0.79632 0.00837 1.00000
Pr15 Pr 0.25576 0.45629 0.34114 1.00000
Pr16 Pr 0.09846 0.82637 0.69966 1.00000
Pr17 Pr 0.75677 0.49303 0.03200 1.00000
Pr18 Pr 0.42954 0.15654 0.36539 1.00000
Pr19 Pr 0.50000 0.50000 0.50000 1.00000
Co1 Co 0.83383 0.83400 0.66660 1.00000
Co2 Co 0.50000 0.50000 0.00000 1.00000
Co3 Co 0.16617 0.16600 0.33340 1.00000
I1 I 0.27302 0.49461 0.84641 1.00000
I2 I 0.93756 0.16093 0.17931 1.00000
I3 I 0.60367 0.82983 0.51162 1.00000
I4 I 0.46895 0.16388 0.87275 1.00000
I5 I 0.13475 0.83047 0.20608 1.00000
I6 I 0.80436 0.49652 0.53851 1.00000
I7 I 0.09084 0.17097 0.94660 1.00000
I8 I 0.75534 0.83692 0.27987 1.00000
I9 I 0.42021 0.50213 0.61338 1.00000
I10 I 0.06244 0.83907 0.82069 1.00000
I11 I 0.72698 0.50539 0.15359 1.00000
I12 I 0.39633 0.17017 0.48838 1.00000
I13 I 0.86525 0.16953 0.79392 1.00000
I14 I 0.53105 0.83612 0.12725 1.00000
I15 I 0.19564 0.50348 0.46149 1.00000
I16 I 0.24466 0.16308 0.72013 1.00000
I17 I 0.90916 0.82903 0.05340 1.00000
I18 I 0.57979 0.49787 0.38662 1.00000
I19 I 0.67795 0.83122 0.89297 1.00000
I20 I 0.34466 0.49830 0.22715 1.00000
I21 I 0.01181 0.16594 0.55958 1.00000
I22 I 0.03655 0.48949 0.68959 1.00000
I23 I 0.70217 0.15737 0.02396 1.00000
I24 I 0.36773 0.82129 0.35828 1.00000
I25 I 0.43651 0.82724 0.74117 1.00000
I26 I 0.10330 0.49574 0.07398 1.00000
I27 I 0.76948 0.16384 0.40830 1.00000
I28 I 0.65534 0.50170 0.77285 1.00000
I29 I 0.32205 0.16878 0.10703 1.00000
I30 I 0.98819 0.83406 0.44042 1.00000
I31 I 0.29783 0.84263 0.97604 1.00000
I32 I 0.96345 0.51051 0.31041 1.00000
I33 I 0.63227 0.17871 0.64172 1.00000
I34 I 0.89670 0.50426 0.92602 1.00000
I35 I 0.56349 0.17276 0.25883 1.00000
I36 I 0.23052 0.83616 0.59170 1.00000
