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CdFeAsHO5

Alexandria ALEX

Alex-ID: agm006337284 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CdFeAsHO5
Alex-ID
agm006337284
Elements
5
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
252.05
ų
Cell a
5.5040
Å
Cell b
5.8250
Å
Cell c
7.9820
Å
α angle
89.99
°
β angle
80.05
°
γ angle
89.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdFeAsHO5
Cd
2.00 · 11.1%
Fe
2.00 · 11.1%
As
2.00 · 11.1%
H
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-1.6707
eV/atom
Corrected total energy
-114.2051
eV
Raw total energy
-101.7162
eV

Electronic Structure

Indirect band gap
1.2315
eV
Direct band gap
1.2316
eV
DOS at Fermi level
-0.0043
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCDE5_15_spg2

Decomposition

Fe2AsHO5 Cd2AsHO5

Computed at

2024-02-25 10:55:38

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: agm006337284).

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 agm006337284
data_agm006337284
_cell_length_a     5.50398
_cell_length_b     5.82496
_cell_length_c     7.98203
_cell_angle_alpha  89.99205
_cell_angle_beta   80.04962
_cell_angle_gamma  89.59421
_cell_volume       252.05137
_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 0.65261 0.74944 0.39668 1.00000
  Cd2 Cd 0.34739 0.25056 0.60332 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  As1 As 0.55481 0.74916 0.78776 1.00000
  As2 As 0.44519 0.25084 0.21224 1.00000
  H1 H 0.12736 0.73811 0.25827 1.00000
  H2 H 0.87264 0.26189 0.74173 1.00000
  O1 O 0.37235 0.48348 0.34823 1.00000
  O2 O 0.62765 0.51652 0.65177 1.00000
  O3 O 0.98169 0.74600 0.20286 1.00000
  O4 O 0.01831 0.25400 0.79714 1.00000
  O5 O 0.24170 0.75055 0.86553 1.00000
  O6 O 0.75830 0.24945 0.13447 1.00000
  O7 O 0.62614 0.97739 0.64880 1.00000
  O8 O 0.37386 0.02261 0.35120 1.00000
  O9 O 0.72500 0.75128 0.94836 1.00000
  O10 O 0.27500 0.24872 0.05164 1.00000
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