CdP2HF13
Alexandria ALEXAlex-ID: agm006736610 · Space group: P2_1/c (#14)
Basic Information
Formula
CdP2HF13
Alex-ID
agm006736610
Elements
4
Sites
68
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
933.92
ų
Cell a
9.4986
Å
Cell b
9.3280
Å
Cell c
10.7803
Å
α angle
77.89
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CdP2HF13
Cd
4.00 · 5.9%
P
8.00 · 11.8%
H
4.00 · 5.9%
F
52.00 · 76.5%
Energy & Stability
Energy above hull
0.0140
eV/atom
Formation energy
-2.7241
eV/atom
Corrected total energy
-319.0367
eV
Raw total energy
-319.0367
eV
Electronic Structure
Indirect band gap
4.8340
eV
Direct band gap
4.8340
eV
DOS at Fermi level
0.0000
Total magnetisation
0.6790
μB
Additional Information
Prototype ID
ABC2D13_1_spg14
Decomposition
CdH6F8 CdF2 PF5
Computed at
2024-11-02 09:20:33.636098
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: agm006736610).
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 agm006736610
data_agm006736610
_cell_length_a 9.49862
_cell_length_b 9.32804
_cell_length_c 10.78034
_cell_angle_alpha 77.88870
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 933.91520
_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
Cd1 Cd 0.14377 0.74654 0.06590 1.00000
Cd2 Cd 0.64377 0.25346 0.43410 1.00000
Cd3 Cd 0.85623 0.25346 0.93410 1.00000
Cd4 Cd 0.35623 0.74654 0.56590 1.00000
P1 P 0.90575 0.97708 0.79321 1.00000
P2 P 0.40575 0.02292 0.70679 1.00000
P3 P 0.09425 0.02292 0.20679 1.00000
P4 P 0.59425 0.97708 0.29321 1.00000
P5 P 0.18683 0.48728 0.84598 1.00000
P6 P 0.68683 0.51272 0.65402 1.00000
P7 P 0.81317 0.51272 0.15402 1.00000
P8 P 0.31317 0.48728 0.34598 1.00000
H1 H 0.42928 0.83992 0.10744 1.00000
H2 H 0.92928 0.16008 0.39256 1.00000
H3 H 0.57072 0.16008 0.89256 1.00000
H4 H 0.07072 0.83992 0.60744 1.00000
F1 F 0.00885 0.96214 0.67358 1.00000
F2 F 0.50885 0.03786 0.82642 1.00000
F3 F 0.99115 0.03786 0.32642 1.00000
F4 F 0.49115 0.96214 0.17358 1.00000
F5 F 0.82593 0.82930 0.79067 1.00000
F6 F 0.32593 0.17070 0.70933 1.00000
F7 F 0.17407 0.17070 0.20933 1.00000
F8 F 0.67407 0.82930 0.29067 1.00000
F9 F 0.81270 0.00176 0.91853 1.00000
F10 F 0.31270 0.99824 0.58147 1.00000
F11 F 0.18730 0.99824 0.08147 1.00000
F12 F 0.68730 0.00176 0.41853 1.00000
F13 F 0.99323 0.13027 0.80435 1.00000
F14 F 0.49323 0.86973 0.69565 1.00000
F15 F 0.00677 0.86973 0.19565 1.00000
F16 F 0.50677 0.13027 0.30435 1.00000
F17 F 0.79604 0.07563 0.69861 1.00000
F18 F 0.29604 0.92437 0.80139 1.00000
F19 F 0.20396 0.92437 0.30139 1.00000
F20 F 0.70396 0.07563 0.19861 1.00000
F21 F 0.02564 0.88549 0.89299 1.00000
F22 F 0.52564 0.11451 0.60701 1.00000
F23 F 0.97436 0.11451 0.10701 1.00000
F24 F 0.47436 0.88549 0.39299 1.00000
F25 F 0.14975 0.42070 0.72496 1.00000
F26 F 0.64975 0.57930 0.77504 1.00000
F27 F 0.85025 0.57930 0.27504 1.00000
F28 F 0.35025 0.42070 0.22496 1.00000
F29 F 0.30496 0.36743 0.89366 1.00000
F30 F 0.80496 0.63257 0.60634 1.00000
F31 F 0.69504 0.63257 0.10634 1.00000
F32 F 0.19504 0.36743 0.39366 1.00000
F33 F 0.22436 0.56053 0.97303 1.00000
F34 F 0.72436 0.43947 0.52697 1.00000
F35 F 0.77564 0.43947 0.02697 1.00000
F36 F 0.27564 0.56053 0.47303 1.00000
F37 F 0.06950 0.61390 0.80724 1.00000
F38 F 0.56950 0.38610 0.69276 1.00000
F39 F 0.93050 0.38610 0.19276 1.00000
F40 F 0.43050 0.61390 0.30724 1.00000
F41 F 0.06665 0.38067 0.93493 1.00000
F42 F 0.56665 0.61933 0.56507 1.00000
F43 F 0.93335 0.61933 0.06507 1.00000
F44 F 0.43335 0.38067 0.43493 1.00000
F45 F 0.30866 0.59945 0.76429 1.00000
F46 F 0.80866 0.40055 0.73571 1.00000
F47 F 0.69134 0.40055 0.23571 1.00000
F48 F 0.19134 0.59945 0.26429 1.00000
F49 F 0.38344 0.77771 0.05782 1.00000
F50 F 0.88344 0.22229 0.44218 1.00000
F51 F 0.61656 0.22229 0.94218 1.00000
F52 F 0.11656 0.77771 0.55782 1.00000
