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CsHoMnO3

Alexandria ALEX

Alex-ID: agm005032030 · Space group: P2_1/m (#11)

Basic Information

Formula
CsHoMnO3
Alex-ID
agm005032030
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
250.22
ų
Cell a
3.5622
Å
Cell b
7.3290
Å
Cell c
11.8224
Å
α angle
125.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHoMnO3
Cs
2.00 · 16.7%
Ho
2.00 · 16.7%
Mn
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0520
eV/atom
Formation energy
-2.6105
eV/atom
Corrected total energy
-90.2843
eV
Raw total energy
-82.7089
eV

Electronic Structure

Indirect band gap
0.8141
eV
Direct band gap
0.8359
eV
DOS at Fermi level
-0.0608
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD3_625_spg11

Decomposition

Cs2Mn2O3 Ho2O3

Computed at

2022-07-26 10:15:25.713942

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: agm005032030).

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 agm005032030
data_agm005032030
_cell_length_a     3.56222
_cell_length_b     7.32895
_cell_length_c     11.82240
_cell_angle_alpha  125.83537
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       250.22428
_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 0.75000 0.68931 0.77195 1.00000
  Cs2 Cs 0.25000 0.31069 0.22805 1.00000
  Ho1 Ho 0.25000 0.70497 0.14059 1.00000
  Ho2 Ho 0.75000 0.29503 0.85941 1.00000
  Mn1 Mn 0.25000 0.98383 0.59153 1.00000
  Mn2 Mn 0.75000 0.01617 0.40847 1.00000
  O1 O 0.25000 0.82786 0.37928 1.00000
  O2 O 0.75000 0.95854 0.22011 1.00000
  O3 O 0.75000 0.46634 0.08638 1.00000
  O4 O 0.75000 0.17214 0.62072 1.00000
  O5 O 0.25000 0.53366 0.91362 1.00000
  O6 O 0.25000 0.04146 0.77989 1.00000
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