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Cs2Ti2Fe3(HO5)2

Alexandria ALEX

Alex-ID: agm006277353 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs2Ti2Fe3(HO5)2
Alex-ID
agm006277353
Elements
5
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
280.11
ų
Cell a
9.3453
Å
Cell b
9.3453
Å
Cell c
5.2654
Å
α angle
78.44
°
β angle
78.44
°
γ angle
38.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Ti2Fe3(HO5)2
Cs
2.00 · 10.5%
Ti
2.00 · 10.5%
Fe
3.00 · 15.8%
H
2.00 · 10.5%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.1406
eV/atom
Formation energy
-2.2052
eV/atom
Corrected total energy
-140.8506
eV
Raw total energy
-125.6287
eV

Electronic Structure

Indirect band gap
1.7624
eV
Direct band gap
1.8351
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9528
μB

Additional Information

Prototype ID

A2B2C2D3E10_1_spg12

Decomposition

CsTiFeO4 Fe(HO)2

Computed at

2024-02-20 04:22:13

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: agm006277353).

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 agm006277353
data_agm006277353
_cell_length_a     9.34535
_cell_length_b     9.34535
_cell_length_c     5.26542
_cell_angle_alpha  78.43815
_cell_angle_beta   78.43815
_cell_angle_gamma  38.56078
_cell_volume       280.11365
_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
  Cs1 Cs 0.22394 0.22394 0.72483 1.00000
  Cs2 Cs 0.77606 0.77606 0.27517 1.00000
  Ti1 Ti 0.40199 0.40199 0.08286 1.00000
  Ti2 Ti 0.59801 0.59801 0.91714 1.00000
  Fe1 Fe 0.26646 0.73354 0.50000 1.00000
  Fe2 Fe 0.73354 0.26646 0.50000 1.00000
  Fe3 Fe 0.00000 0.00000 0.00000 1.00000
  H1 H 0.88372 0.88372 0.71423 1.00000
  H2 H 0.11628 0.11628 0.28577 1.00000
  O1 O 0.93947 0.93947 0.70007 1.00000
  O2 O 0.06053 0.06053 0.29993 1.00000
  O3 O 0.43358 0.43358 0.70981 1.00000
  O4 O 0.56642 0.56642 0.29019 1.00000
  O5 O 0.69927 0.69927 0.83816 1.00000
  O6 O 0.30073 0.30073 0.16184 1.00000
  O7 O 0.68701 0.18424 0.22628 1.00000
  O8 O 0.18424 0.68701 0.22628 1.00000
  O9 O 0.31299 0.81576 0.77372 1.00000
  O10 O 0.81576 0.31299 0.77372 1.00000
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