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Cd2FeP3H8(NO6)2

Alexandria ALEX

Alex-ID: agm006259481 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Cd2FeP3H8(NO6)2
Alex-ID
agm006259481
Elements
6
Sites
112
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,389.62
ų
Cell a
12.1463
Å
Cell b
12.1745
Å
Cell c
12.1633
Å
α angle
109.06
°
β angle
109.76
°
γ angle
109.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2FeP3H8(NO6)2
Cd
8.00 · 7.1%
Fe
4.00 · 3.6%
P
12.00 · 10.7%
H
32.00 · 28.6%
N
8.00 · 7.1%
O
48.00 · 42.9%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-1.7807
eV/atom
Corrected total energy
-710.8796
eV
Raw total energy
-666.2377
eV

Electronic Structure

Indirect band gap
2.4540
eV
Direct band gap
2.4594
eV
DOS at Fermi level
0.0000
Total magnetisation
19.9350
μB

Additional Information

Prototype ID

AB2C2D3E8F12_0_spg1

Decomposition

Fe3P4H12(NO8)2 Cd3Fe3(PO4)4 PH9(NO2)2 Cd3(PO4)2 N2

Computed at

2024-08-27 12:35:05.823454

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: agm006259481).

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 agm006259481
data_agm006259481
_cell_length_a     12.14626
_cell_length_b     12.17446
_cell_length_c     12.16325
_cell_angle_alpha  109.05579
_cell_angle_beta   109.75598
_cell_angle_gamma  109.30365
_cell_volume       1389.61893
_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 0.74348 0.81145 0.78309 1.00000
  Cd2 Cd 0.68754 0.42872 0.97316 1.00000
  Cd3 Cd 0.19390 0.01101 0.93486 1.00000
  Cd4 Cd 0.46356 0.22363 0.52017 1.00000
  Cd5 Cd 0.29321 0.74450 0.30639 1.00000
  Cd6 Cd 0.47876 0.69075 0.91673 1.00000
  Cd7 Cd 0.75613 0.04483 0.56507 1.00000
  Cd8 Cd 0.80301 0.28961 0.23469 1.00000
  Fe1 Fe 0.08006 0.77694 0.54346 1.00000
  Fe2 Fe 0.03566 0.45044 0.73537 1.00000
  Fe3 Fe 0.04471 0.08088 0.28762 1.00000
  Fe4 Fe 0.41285 0.45819 0.19560 1.00000
  P1 P 0.95966 0.90961 0.66488 1.00000
  P2 P 0.58646 0.53721 0.75625 1.00000
  P3 P 0.96479 0.56240 0.23748 1.00000
  P4 P 0.21682 0.74852 0.80061 1.00000
  P5 P 0.78201 0.31005 0.73627 1.00000
  P6 P 0.28004 0.21437 0.24789 1.00000
  P7 P 0.27921 0.56868 0.02923 1.00000
  P8 P 0.74277 0.97039 0.05945 1.00000
  P9 P 0.20368 0.97392 0.42435 1.00000
  P10 P 0.53540 0.72012 0.44483 1.00000
  P11 P 0.93179 0.21201 0.46670 1.00000
  P12 P 0.52216 0.26591 0.08729 1.00000
  H1 H 0.40461 0.93217 0.77061 1.00000
  H2 H 0.57092 0.97394 0.84249 1.00000
  H3 H 0.52721 0.09776 0.87408 1.00000
  H4 H 0.19395 0.15400 0.74584 1.00000
  H5 H 0.16116 0.26006 0.69588 1.00000
  H6 H 0.26258 0.20486 0.66011 1.00000
  H7 H 0.30460 0.55368 0.45731 1.00000
  H8 H 0.34972 0.53156 0.59264 1.00000
  H9 H 0.24119 0.39652 0.43538 1.00000
  H10 H 0.10188 0.35347 0.04616 1.00000
  H11 H 0.94234 0.25350 0.91519 1.00000
  H12 H 0.97114 0.33068 0.07601 1.00000
  H13 H 0.50326 0.00865 0.71937 1.00000
  H14 H 0.31711 0.31888 0.82142 1.00000
  H15 H 0.18642 0.49642 0.50305 1.00000
  H16 H 0.00767 0.20407 0.02745 1.00000
  H17 H 0.49153 0.00054 0.11997 1.00000
  H18 H 0.83537 0.85460 0.38263 1.00000
  H19 H 0.65183 0.49524 0.53430 1.00000
  H20 H 0.00632 0.64955 0.03716 1.00000
  H21 H 0.44991 0.05145 0.23728 1.00000
  H22 H 0.43963 0.89737 0.17834 1.00000
  H23 H 0.59376 0.04002 0.27667 1.00000
  H24 H 0.80717 0.71434 0.25538 1.00000
  H25 H 0.68233 0.72212 0.28613 1.00000
  H26 H 0.74483 0.81278 0.21787 1.00000
  H27 H 0.68264 0.43410 0.40496 1.00000
  H28 H 0.78905 0.59469 0.53272 1.00000
  H29 H 0.77981 0.46607 0.56359 1.00000
  H30 H 0.03189 0.80409 0.09725 1.00000
  H31 H 0.05584 0.74101 0.96496 1.00000
  H32 H 0.89602 0.68346 0.94168 1.00000
  N1 N 0.50103 0.00269 0.80080 1.00000
  N2 N 0.23585 0.23669 0.73342 1.00000
  N3 N 0.26821 0.49451 0.49717 1.00000
  N4 N 0.00500 0.28341 0.01628 1.00000
  N5 N 0.49370 0.99707 0.20438 1.00000
  N6 N 0.76803 0.77655 0.28465 1.00000
  N7 N 0.72588 0.49803 0.50802 1.00000
  N8 N 0.99780 0.71961 0.00941 1.00000
  O1 O 0.02182 0.61461 0.39272 1.00000
  O2 O 0.92868 0.91331 0.77880 1.00000
  O3 O 0.55524 0.46301 0.83316 1.00000
  O4 O 0.17204 0.12170 0.09890 1.00000
  O5 O 0.12893 0.59226 0.71226 1.00000
  O6 O 0.63585 0.20480 0.62097 1.00000
  O7 O 0.30789 0.93881 0.40300 1.00000
  O8 O 0.36726 0.55293 0.96652 1.00000
  O9 O 0.90016 0.03079 0.12415 1.00000
  O10 O 0.46075 0.36122 0.08195 1.00000
  O11 O 0.56594 0.85961 0.45827 1.00000
  O12 O 0.94796 0.31671 0.42069 1.00000
  O13 O 0.13330 0.89571 0.48067 1.00000
  O14 O 0.62436 0.72020 0.56730 1.00000
  O15 O 0.79847 0.40021 0.86832 1.00000
  O16 O 0.41573 0.12506 0.04116 1.00000
  O17 O 0.13121 0.51293 0.92045 1.00000
  O18 O 0.55286 0.44152 0.61416 1.00000
  O19 O 0.07183 0.63129 0.20635 1.00000
  O20 O 0.36309 0.79550 0.89635 1.00000
  O21 O 0.98920 0.12160 0.41454 1.00000
  O22 O 0.36501 0.35975 0.27864 1.00000
  O23 O 0.88417 0.95093 0.57222 1.00000
  O24 O 0.70385 0.07230 0.12073 1.00000
  O25 O 0.22044 0.80133 0.69795 1.00000
  O26 O 0.68691 0.92920 0.90751 1.00000
  O27 O 0.57826 0.25510 0.98811 1.00000
  O28 O 0.11616 0.00087 0.73454 1.00000
  O29 O 0.02852 0.29190 0.62491 1.00000
  O30 O 0.27693 0.12585 0.52499 1.00000
  O31 O 0.38268 0.64524 0.40050 1.00000
  O32 O 0.49397 0.60237 0.73807 1.00000
  O33 O 0.20144 0.23001 0.32782 1.00000
  O34 O 0.26498 0.47264 0.09183 1.00000
  O35 O 0.85606 0.22884 0.75825 1.00000
  O36 O 0.91629 0.40951 0.17079 1.00000
  O37 O 0.93029 0.76388 0.57142 1.00000
  O38 O 0.73666 0.65136 0.83533 1.00000
  O39 O 0.84349 0.58575 0.18297 1.00000
  O40 O 0.14905 0.80135 0.87521 1.00000
  O41 O 0.85382 0.40418 0.68723 1.00000
  O42 O 0.37368 0.16218 0.30202 1.00000
  O43 O 0.33505 0.71340 0.13636 1.00000
  O44 O 0.68627 0.84717 0.07802 1.00000
  O45 O 0.08988 0.94345 0.28772 1.00000
  O46 O 0.55199 0.63830 0.32399 1.00000
  O47 O 0.78612 0.12381 0.42933 1.00000
  O48 O 0.63865 0.33117 0.23342 1.00000
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