CdP2H2F14
Alexandria ALEXAlex-ID: agm006401475 · Space group: Pnma (#62)
Basic Information
Formula
CdP2H2F14
Alex-ID
agm006401475
Elements
4
Sites
76
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,170.24
ų
Cell a
6.8973
Å
Cell b
12.6545
Å
Cell c
13.4077
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CdP2H2F14
Cd
4.00 · 5.3%
P
8.00 · 10.5%
H
8.00 · 10.5%
F
56.00 · 73.7%
Energy & Stability
Energy above hull
0.0108
eV/atom
Formation energy
-2.6378
eV/atom
Corrected total energy
-352.9146
eV
Raw total energy
-352.9146
eV
Electronic Structure
Indirect band gap
4.9507
eV
Direct band gap
4.9507
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3054
μB
Additional Information
Prototype ID
AB2C2D14_34_spg62
Decomposition
CdH6F8 CdF2 PF5
Computed at
2024-12-06 18:16:43.308940
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: agm006401475).
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 agm006401475
data_agm006401475
_cell_length_a 6.89725
_cell_length_b 12.65452
_cell_length_c 13.40767
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1170.24030
_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 0.17536 0.25000 0.51805 1.00000
Cd2 Cd 0.67536 0.75000 0.98195 1.00000
Cd3 Cd 0.82464 0.75000 0.48195 1.00000
Cd4 Cd 0.32464 0.25000 0.01805 1.00000
P1 P 0.50000 0.00000 0.50000 1.00000
P2 P 0.00000 0.00000 0.00000 1.00000
P3 P 0.50000 0.50000 0.50000 1.00000
P4 P 0.00000 0.50000 0.00000 1.00000
P5 P 0.40660 0.25000 0.77733 1.00000
P6 P 0.90660 0.75000 0.72267 1.00000
P7 P 0.59340 0.75000 0.22267 1.00000
P8 P 0.09340 0.25000 0.27733 1.00000
H1 H 0.86328 0.40709 0.51827 1.00000
H2 H 0.36328 0.59291 0.98173 1.00000
H3 H 0.13672 0.90709 0.48173 1.00000
H4 H 0.63672 0.09291 0.01827 1.00000
H5 H 0.13672 0.59291 0.48173 1.00000
H6 H 0.63672 0.40709 0.01827 1.00000
H7 H 0.86328 0.09291 0.51827 1.00000
H8 H 0.36328 0.90709 0.98173 1.00000
F1 F 0.97476 0.38543 0.55906 1.00000
F2 F 0.47476 0.61457 0.94094 1.00000
F3 F 0.02524 0.88543 0.44094 1.00000
F4 F 0.52524 0.11457 0.05906 1.00000
F5 F 0.02524 0.61457 0.44094 1.00000
F6 F 0.52524 0.38543 0.05906 1.00000
F7 F 0.97476 0.11457 0.55906 1.00000
F8 F 0.47476 0.88543 0.94094 1.00000
F9 F 0.41678 0.11877 0.53174 1.00000
F10 F 0.91678 0.88123 0.96826 1.00000
F11 F 0.58322 0.61877 0.46826 1.00000
F12 F 0.08322 0.38123 0.03174 1.00000
F13 F 0.58322 0.88123 0.46826 1.00000
F14 F 0.08322 0.11877 0.03174 1.00000
F15 F 0.41678 0.38123 0.53174 1.00000
F16 F 0.91678 0.61877 0.96826 1.00000
F17 F 0.30053 0.94379 0.54595 1.00000
F18 F 0.80053 0.05621 0.95405 1.00000
F19 F 0.69947 0.44379 0.45405 1.00000
F20 F 0.19947 0.55621 0.04595 1.00000
F21 F 0.69947 0.05621 0.45405 1.00000
F22 F 0.19947 0.94379 0.04595 1.00000
F23 F 0.30053 0.55621 0.54595 1.00000
F24 F 0.80053 0.44379 0.95405 1.00000
F25 F 0.39889 0.01004 0.39363 1.00000
F26 F 0.89889 0.98996 0.10637 1.00000
F27 F 0.60111 0.51004 0.60637 1.00000
F28 F 0.10111 0.48996 0.89363 1.00000
F29 F 0.60111 0.98996 0.60637 1.00000
F30 F 0.10111 0.01004 0.89363 1.00000
F31 F 0.39889 0.48996 0.39363 1.00000
F32 F 0.89889 0.51004 0.10637 1.00000
F33 F 0.24179 0.25000 0.68527 1.00000
F34 F 0.74179 0.75000 0.81473 1.00000
F35 F 0.75821 0.75000 0.31473 1.00000
F36 F 0.25821 0.25000 0.18527 1.00000
F37 F 0.21385 0.25000 0.85815 1.00000
F38 F 0.71385 0.75000 0.64185 1.00000
F39 F 0.78615 0.75000 0.14185 1.00000
F40 F 0.28615 0.25000 0.35815 1.00000
F41 F 0.54980 0.25000 0.87890 1.00000
F42 F 0.04980 0.75000 0.62110 1.00000
F43 F 0.45020 0.75000 0.12110 1.00000
F44 F 0.95020 0.25000 0.37890 1.00000
F45 F 0.58654 0.25000 0.70257 1.00000
F46 F 0.08654 0.75000 0.79743 1.00000
F47 F 0.41346 0.75000 0.29743 1.00000
F48 F 0.91346 0.25000 0.20257 1.00000
F49 F 0.40034 0.37640 0.77986 1.00000
F50 F 0.90034 0.62360 0.72014 1.00000
F51 F 0.59966 0.87640 0.22014 1.00000
F52 F 0.09966 0.12360 0.27986 1.00000
F53 F 0.59966 0.62360 0.22014 1.00000
F54 F 0.09966 0.37640 0.27986 1.00000
F55 F 0.40034 0.12360 0.77986 1.00000
F56 F 0.90034 0.87640 0.72014 1.00000
