Ca9PrF20
Alexandria ALEXAlex-ID: agm003284802 · Space group: P-1 (#2)
Basic Information
Formula
Ca9PrF20
Alex-ID
agm003284802
Elements
3
Sites
60
Space group
P-1 (#2)
Crystal system
triclinic
Volume
857.53
ų
Cell a
7.8429
Å
Cell b
8.8164
Å
Cell c
13.0225
Å
α angle
101.76
°
β angle
90.44
°
γ angle
103.02
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca9PrF20
Ca
18.00 · 30.0%
Pr
2.00 · 3.3%
F
40.00 · 66.7%
Energy & Stability
Energy above hull
0.0461
eV/atom
Formation energy
-4.1686
eV/atom
Corrected total energy
-352.5428
eV
Raw total energy
-352.5428
eV
Electronic Structure
Indirect band gap
0.3183
eV
Direct band gap
0.3439
eV
DOS at Fermi level
3.0472
Total magnetisation
2.0016
μB
Additional Information
Prototype ID
AB9C20_0_spg2
Decomposition
PrF3 Pr CaF2
Computed at
2022-05-04 22:19:31.440752
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: agm003284802).
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 agm003284802
data_agm003284802
_cell_length_a 7.84285
_cell_length_b 8.81639
_cell_length_c 13.02254
_cell_angle_alpha 101.76016
_cell_angle_beta 90.44257
_cell_angle_gamma 103.02018
_cell_volume 857.52754
_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 0.52494 0.60294 0.64956 1.00000
Ca2 Ca 0.02760 0.58976 0.64840 1.00000
Ca3 Ca 0.33102 0.80375 0.45321 1.00000
Ca4 Ca 0.66898 0.19625 0.54679 1.00000
Ca5 Ca 0.62259 0.00343 0.25267 1.00000
Ca6 Ca 0.81465 0.79693 0.45427 1.00000
Ca7 Ca 0.97240 0.41024 0.35160 1.00000
Ca8 Ca 0.92326 0.20105 0.05037 1.00000
Ca9 Ca 0.18535 0.20307 0.54573 1.00000
Ca10 Ca 0.27601 0.59120 0.14918 1.00000
Ca11 Ca 0.22662 0.40029 0.84948 1.00000
Ca12 Ca 0.47506 0.39706 0.35044 1.00000
Ca13 Ca 0.42814 0.20156 0.04378 1.00000
Ca14 Ca 0.57186 0.79844 0.95622 1.00000
Ca15 Ca 0.77338 0.59971 0.15052 1.00000
Ca16 Ca 0.72399 0.40880 0.85082 1.00000
Ca17 Ca 0.07674 0.79895 0.94963 1.00000
Ca18 Ca 0.37741 0.99657 0.74733 1.00000
Pr1 Pr 0.13550 0.00345 0.25633 1.00000
Pr2 Pr 0.86450 0.99655 0.74367 1.00000
F1 F 0.82293 0.73638 0.62512 1.00000
F2 F 0.09799 0.93854 0.42853 1.00000
F3 F 0.38326 0.05181 0.57836 1.00000
F4 F 0.30747 0.74555 0.62686 1.00000
F5 F 0.46624 0.35633 0.52655 1.00000
F6 F 0.69253 0.25445 0.37314 1.00000
F7 F 0.61674 0.94819 0.42164 1.00000
F8 F 0.90201 0.06146 0.57147 1.00000
F9 F 0.91312 0.15435 0.22591 1.00000
F10 F 0.96081 0.35087 0.52501 1.00000
F11 F 0.03919 0.64913 0.47499 1.00000
F12 F 0.98522 0.44951 0.17414 1.00000
F13 F 0.20996 0.34713 0.02339 1.00000
F14 F 0.17707 0.26362 0.37488 1.00000
F15 F 0.26355 0.55017 0.32351 1.00000
F16 F 0.33906 0.83512 0.26810 1.00000
F17 F 0.28702 0.64842 0.97637 1.00000
F18 F 0.41785 0.15474 0.21337 1.00000
F19 F 0.53376 0.64367 0.47345 1.00000
F20 F 0.56473 0.74945 0.12612 1.00000
F21 F 0.63975 0.05057 0.07409 1.00000
F22 F 0.51147 0.55094 0.82771 1.00000
F23 F 0.48853 0.44906 0.17229 1.00000
F24 F 0.75949 0.55258 0.32447 1.00000
F25 F 0.71298 0.35158 0.02363 1.00000
F26 F 0.83714 0.84936 0.27696 1.00000
F27 F 0.79004 0.65287 0.97661 1.00000
F28 F 0.86053 0.94853 0.92627 1.00000
F29 F 0.06598 0.74645 0.12492 1.00000
F30 F 0.01478 0.55049 0.82586 1.00000
F31 F 0.13947 0.05147 0.07373 1.00000
F32 F 0.08688 0.84565 0.77409 1.00000
F33 F 0.16286 0.15064 0.72304 1.00000
F34 F 0.36025 0.94943 0.92591 1.00000
F35 F 0.43527 0.25055 0.87388 1.00000
F36 F 0.58215 0.84526 0.78663 1.00000
F37 F 0.66094 0.16488 0.73190 1.00000
F38 F 0.73645 0.44983 0.67649 1.00000
F39 F 0.93402 0.25355 0.87508 1.00000
F40 F 0.24051 0.44742 0.67553 1.00000
