Ca2FeAs2(H2O5)2

Alexandria ALEX

Alex-ID: agm006306594 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ca2FeAs2(H2O5)2

Alex-ID

agm006306594

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

210.55

Å³

Cell a

5.6909

Cell b

6.0065

Cell c

7.1419

α angle

108.73

β angle

96.43

γ angle

109.92

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca2FeAs2(H2O5)2

2.00 · 10.5%

1.00 · 5.3%

2.00 · 10.5%

4.00 · 21.1%

10.00 · 52.6%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.0990

eV/atom

Corrected total energy

-124.1871

Raw total energy

-114.4312

Electronic Structure

Indirect band gap

2.6059

Direct band gap

2.6579

DOS at Fermi level

0.0000

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

AB2C2D4E10_4_spg2

Decomposition

Ca2FeAs2(H2O5)2

Computed at

2024-02-21 04:25:48

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: agm006306594).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006306594
data_agm006306594
_cell_length_a     5.69086
_cell_length_b     6.00651
_cell_length_c     7.14190
_cell_angle_alpha  108.72692
_cell_angle_beta   96.42572
_cell_angle_gamma  109.92115
_cell_volume       210.54589
_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 0.14506 0.28638 0.76011 1.00000
  Ca2 Ca 0.85494 0.71362 0.23989 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  As1 As 0.17511 0.33656 0.24455 1.00000
  As2 As 0.82489 0.66344 0.75545 1.00000
  H1 H 0.42683 0.83805 0.31190 1.00000
  H2 H 0.57317 0.16195 0.68810 1.00000
  H3 H 0.65853 0.12164 0.40086 1.00000
  H4 H 0.34147 0.87836 0.59914 1.00000
  O1 O 0.43481 0.34582 0.13502 1.00000
  O2 O 0.56519 0.65418 0.86498 1.00000
  O3 O 0.91200 0.23442 0.04216 1.00000
  O4 O 0.08800 0.76558 0.95784 1.00000
  O5 O 0.13963 0.16245 0.39418 1.00000
  O6 O 0.86037 0.83755 0.60582 1.00000
  O7 O 0.21531 0.64902 0.37788 1.00000
  O8 O 0.78469 0.35098 0.62212 1.00000
  O9 O 0.42011 0.04643 0.72110 1.00000
  O10 O 0.57989 0.95357 0.27890 1.00000

Get direct link