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TiMnAs2(HO5)2

Alexandria ALEX

Alex-ID: agm006318552 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
TiMnAs2(HO5)2
Alex-ID
agm006318552
Elements
5
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
188.91
ų
Cell a
5.3554
Å
Cell b
5.4698
Å
Cell c
7.4711
Å
α angle
105.60
°
β angle
107.42
°
γ angle
103.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiMnAs2(HO5)2
Ti
1.00 · 6.3%
Mn
1.00 · 6.3%
As
2.00 · 12.5%
H
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0411
eV/atom
Formation energy
-1.9470
eV/atom
Corrected total energy
-113.5765
eV
Raw total energy
-104.8728
eV

Electronic Structure

Indirect band gap
1.4262
eV
Direct band gap
1.5002
eV
DOS at Fermi level
-0.0001
Total magnetisation
2.9945
μB

Additional Information

Prototype ID

ABC2D2E10_3_spg2

Decomposition

TiAsHO5 MnAsH2O5 Mn(AsO3)2 TiO4

Computed at

2025-03-04 21:59:31

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: agm006318552).

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 agm006318552
data_agm006318552
_cell_length_a     5.35536
_cell_length_b     5.46979
_cell_length_c     7.47115
_cell_angle_alpha  105.59543
_cell_angle_beta   107.41893
_cell_angle_gamma  103.58656
_cell_volume       188.91096
_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
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  As1 As 0.57015 0.94035 0.24852 1.00000
  As2 As 0.42985 0.05965 0.75148 1.00000
  H1 H 0.09313 0.46704 0.19536 1.00000
  H2 H 0.90687 0.53296 0.80464 1.00000
  O1 O 0.84614 0.67203 0.76121 1.00000
  O2 O 0.15386 0.32797 0.23879 1.00000
  O3 O 0.68921 0.28024 0.38216 1.00000
  O4 O 0.31079 0.71976 0.61784 1.00000
  O5 O 0.34143 0.22294 0.58912 1.00000
  O6 O 0.65857 0.77706 0.41088 1.00000
  O7 O 0.68930 0.84366 0.06074 1.00000
  O8 O 0.31070 0.15634 0.93926 1.00000
  O9 O 0.20716 0.81625 0.14052 1.00000
  O10 O 0.79284 0.18375 0.85948 1.00000
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