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AcHO2

Alexandria ALEX

Alex-ID: agm005698530 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
AcHO2
Alex-ID
agm005698530
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
121.28
ų
Cell a
4.1143
Å
Cell b
4.5899
Å
Cell c
6.7079
Å
α angle
106.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcHO2
Ac
2.00 · 25.0%
H
2.00 · 25.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.9372
eV/atom
Corrected total energy
-58.0269
eV
Raw total energy
-55.2177
eV

Electronic Structure

Indirect band gap
3.2158
eV
Direct band gap
3.4040
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_100_spg11

Decomposition

AcHO2

Computed at

2023-07-10 03:20:58.053401

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: agm005698530).

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 agm005698530
data_agm005698530
_cell_length_a     4.11434
_cell_length_b     4.58991
_cell_length_c     6.70794
_cell_angle_alpha  106.78593
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       121.27806
_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
  Ac1 Ac 0.25000 0.67127 0.30618 1.00000
  Ac2 Ac 0.75000 0.32873 0.69382 1.00000
  H1 H 0.75000 0.97066 0.06435 1.00000
  H2 H 0.25000 0.02934 0.93565 1.00000
  O1 O 0.75000 0.75825 0.53388 1.00000
  O2 O 0.25000 0.24175 0.46612 1.00000
  O3 O 0.75000 0.75646 0.05941 1.00000
  O4 O 0.25000 0.24354 0.94059 1.00000
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