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Cd3H16C8(N10F)2

Alexandria ALEX

Alex-ID: agm005278989 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Cd3H16C8(N10F)2
Alex-ID
agm005278989
Elements
5
Sites
98
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
980.53
ų
Cell a
8.2398
Å
Cell b
9.3316
Å
Cell c
13.2255
Å
α angle
105.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3H16C8(N10F)2
Cd
6.00 · 6.1%
H
32.00 · 32.7%
C
16.00 · 16.3%
N
40.00 · 40.8%
F
4.00 · 4.1%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
-0.4557
eV/atom
Corrected total energy
-625.2383
eV
Raw total energy
-625.2383
eV

Electronic Structure

Indirect band gap
2.9657
eV
Direct band gap
3.0795
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C8D16E20_0_spg14

Decomposition

CdN H9C6N11 H4NF Cd(NF)2 N2

Computed at

2024-10-19 17:38:17

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: agm005278989).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005278989
data_agm005278989
_cell_length_a     8.23985
_cell_length_b     9.33160
_cell_length_c     13.22554
_cell_angle_alpha  105.37584
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       980.52671
_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 0.81030 0.65546 0.51454 1.00000
  Cd2 Cd 0.18970 0.34454 0.48546 1.00000
  Cd3 Cd 0.31030 0.34454 0.98546 1.00000
  Cd4 Cd 0.68970 0.65546 0.01454 1.00000
  Cd5 Cd 0.00000 0.00000 0.00000 1.00000
  Cd6 Cd 0.50000 0.00000 0.50000 1.00000
  H1 H 0.40265 0.96470 0.27813 1.00000
  H2 H 0.59735 0.03530 0.72187 1.00000
  H3 H 0.90265 0.03530 0.22187 1.00000
  H4 H 0.09735 0.96470 0.77813 1.00000
  H5 H 0.34529 0.96300 0.89682 1.00000
  H6 H 0.65471 0.03700 0.10318 1.00000
  H7 H 0.84529 0.03700 0.60318 1.00000
  H8 H 0.15471 0.96300 0.39682 1.00000
  H9 H 0.97499 0.39926 0.85867 1.00000
  H10 H 0.02501 0.60074 0.14133 1.00000
  H11 H 0.47499 0.60074 0.64133 1.00000
  H12 H 0.52501 0.39926 0.35867 1.00000
  H13 H 0.70150 0.42727 0.67485 1.00000
  H14 H 0.29850 0.57273 0.32515 1.00000
  H15 H 0.20150 0.57273 0.82515 1.00000
  H16 H 0.79850 0.42727 0.17485 1.00000
  H17 H 0.52310 0.85400 0.88123 1.00000
  H18 H 0.47690 0.14600 0.11877 1.00000
  H19 H 0.02310 0.14600 0.61877 1.00000
  H20 H 0.97690 0.85400 0.38123 1.00000
  H21 H 0.54281 0.76477 0.61939 1.00000
  H22 H 0.45719 0.23523 0.38061 1.00000
  H23 H 0.04281 0.23523 0.88061 1.00000
  H24 H 0.95719 0.76477 0.11939 1.00000
  H25 H 0.61663 0.47055 0.79510 1.00000
  H26 H 0.38337 0.52945 0.20490 1.00000
  H27 H 0.11663 0.52945 0.70490 1.00000
  H28 H 0.88337 0.47055 0.29510 1.00000
  H29 H 0.59002 0.15814 0.84314 1.00000
  H30 H 0.40998 0.84186 0.15686 1.00000
  H31 H 0.09002 0.84186 0.65686 1.00000
  H32 H 0.90998 0.15814 0.34314 1.00000
  C1 C 0.33990 0.78444 0.96082 1.00000
  C2 C 0.66010 0.21556 0.03918 1.00000
  C3 C 0.83990 0.21556 0.53918 1.00000
  C4 C 0.16010 0.78444 0.46082 1.00000
  C5 C 0.75842 0.63168 0.76472 1.00000
  C6 C 0.24158 0.36832 0.23528 1.00000
  C7 C 0.25842 0.36832 0.73528 1.00000
  C8 C 0.74158 0.63168 0.26472 1.00000
  C9 C 0.92290 0.80574 0.75856 1.00000
  C10 C 0.07710 0.19426 0.24144 1.00000
  C11 C 0.42290 0.19426 0.74144 1.00000
  C12 C 0.57710 0.80574 0.25856 1.00000
  C13 C 0.83260 0.30884 0.95382 1.00000
  C14 C 0.16740 0.69116 0.04618 1.00000
  C15 C 0.33260 0.69116 0.54618 1.00000
  C16 C 0.66740 0.30884 0.45382 1.00000
  N1 N 0.41342 0.66517 0.97979 1.00000
  N2 N 0.58658 0.33483 0.02021 1.00000
  N3 N 0.91342 0.33483 0.52021 1.00000
  N4 N 0.08658 0.66517 0.47979 1.00000
  N5 N 0.84661 0.68428 0.69518 1.00000
  N6 N 0.15339 0.31572 0.30482 1.00000
  N7 N 0.34661 0.31572 0.80482 1.00000
  N8 N 0.65339 0.68428 0.19518 1.00000
  N9 N 0.97553 0.33065 0.90729 1.00000
  N10 N 0.02447 0.66935 0.09271 1.00000
  N11 N 0.47553 0.66935 0.59271 1.00000
  N12 N 0.52447 0.33065 0.40729 1.00000
  N13 N 0.81249 0.19340 0.99748 1.00000
  N14 N 0.18751 0.80660 0.00252 1.00000
  N15 N 0.31249 0.80660 0.50252 1.00000
  N16 N 0.68751 0.19340 0.49748 1.00000
  N17 N 0.88232 0.82912 0.85895 1.00000
  N18 N 0.11768 0.17088 0.14105 1.00000
  N19 N 0.38232 0.17088 0.64105 1.00000
  N20 N 0.61768 0.82912 0.35895 1.00000
  N21 N 0.40525 0.86952 0.90323 1.00000
  N22 N 0.59475 0.13048 0.09677 1.00000
  N23 N 0.90525 0.13048 0.59677 1.00000
  N24 N 0.09475 0.86952 0.40323 1.00000
  N25 N 0.70148 0.39709 0.96417 1.00000
  N26 N 0.29852 0.60291 0.03583 1.00000
  N27 N 0.20148 0.60291 0.53583 1.00000
  N28 N 0.79852 0.39709 0.46417 1.00000
  N29 N 0.47319 0.89542 0.22182 1.00000
  N30 N 0.52681 0.10458 0.77818 1.00000
  N31 N 0.97319 0.10458 0.27818 1.00000
  N32 N 0.02681 0.89542 0.72182 1.00000
  N33 N 0.65602 0.51024 0.73447 1.00000
  N34 N 0.34398 0.48976 0.26553 1.00000
  N35 N 0.15602 0.48976 0.76553 1.00000
  N36 N 0.84398 0.51024 0.23447 1.00000
  N37 N 0.77444 0.71464 0.86357 1.00000
  N38 N 0.22556 0.28536 0.13643 1.00000
  N39 N 0.27444 0.28536 0.63643 1.00000
  N40 N 0.72556 0.71464 0.36357 1.00000
  F1 F 0.68514 0.90196 0.60009 1.00000
  F2 F 0.31486 0.09804 0.39991 1.00000
  F3 F 0.18514 0.09804 0.89991 1.00000
  F4 F 0.81486 0.90196 0.10009 1.00000
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