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CaCrFeAs2H3O10

Alexandria ALEX

Alex-ID: agm006335563 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CaCrFeAs2H3O10
Alex-ID
agm006335563
Elements
6
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
195.66
ų
Cell a
5.5033
Å
Cell b
5.6179
Å
Cell c
7.4607
Å
α angle
69.01
°
β angle
69.22
°
γ angle
70.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCrFeAs2H3O10
Ca
1.00 · 5.6%
Cr
1.00 · 5.6%
Fe
1.00 · 5.6%
As
2.00 · 11.1%
H
3.00 · 16.7%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0052
eV/atom
Corrected total energy
-124.7818
eV
Raw total energy
-113.0129
eV

Electronic Structure

Indirect band gap
2.2224
eV
Direct band gap
2.2224
eV
DOS at Fermi level
0.0000
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

ABCD2E3F10_3_spg1

Decomposition

Ca(AsO3)2 Ca2FeAs2(H2O5)2 Fe2AsHO5 CrHO2 H2O

Computed at

2024-12-19 01:07:41

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: agm006335563).

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 agm006335563
data_agm006335563
_cell_length_a     5.50335
_cell_length_b     5.61794
_cell_length_c     7.46074
_cell_angle_alpha  69.00922
_cell_angle_beta   69.21953
_cell_angle_gamma  70.54347
_cell_volume       195.66246
_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
  Ca1 Ca 0.99911 0.99793 0.00136 1.00000
  Cr1 Cr 0.99993 0.49466 0.49916 1.00000
  Fe1 Fe 0.49303 0.99937 0.49842 1.00000
  As1 As 0.40465 0.41889 0.79637 1.00000
  As2 As 0.59283 0.57648 0.20376 1.00000
  H1 H 0.81399 0.79187 0.74450 1.00000
  H2 H 0.17389 0.20376 0.26661 1.00000
  H3 H 0.97951 0.97402 0.51893 1.00000
  O1 O 0.31265 0.75300 0.76224 1.00000
  O2 O 0.75156 0.31779 0.74988 1.00000
  O3 O 0.68519 0.24280 0.23781 1.00000
  O4 O 0.24597 0.67962 0.25152 1.00000
  O5 O 0.30214 0.32824 0.63566 1.00000
  O6 O 0.69772 0.66944 0.36216 1.00000
  O7 O 0.25406 0.24688 0.02272 1.00000
  O8 O 0.74297 0.74932 0.97646 1.00000
  O9 O 0.86181 0.82871 0.59341 1.00000
  O10 O 0.12898 0.16723 0.41503 1.00000
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