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HoMnPb2O5

Alexandria ALEX

Alex-ID: agm005151027 · Space group: Cmc2_1 (#36)

Basic Information

Formula
HoMnPb2O5
Alex-ID
agm005151027
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
286.01
ų
Cell a
3.5055
Å
Cell b
6.7103
Å
Cell c
12.5958
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoMnPb2O5
Ho
2.00 · 11.1%
Mn
2.00 · 11.1%
Pb
4.00 · 22.2%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1509
eV/atom
Formation energy
-2.2098
eV/atom
Corrected total energy
-131.6883
eV
Raw total energy
-121.3036
eV

Electronic Structure

Indirect band gap
0.8740
eV
Direct band gap
1.0285
eV
DOS at Fermi level
-0.0774
Total magnetisation
7.9579
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

HoMnO3 PbO

Computed at

2023-01-17 16:33:31.929956

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: agm005151027).

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 agm005151027
data_agm005151027
_cell_length_a     3.50554
_cell_length_b     6.71033
_cell_length_c     12.59583
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.14153
_cell_volume       286.00931
_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
  Ho1 Ho 0.78891 0.57781 0.53883 1.00000
  Ho2 Ho 0.21109 0.42219 0.03883 1.00000
  Mn1 Mn 0.51804 0.03608 0.93994 1.00000
  Mn2 Mn 0.48196 0.96392 0.43994 1.00000
  Pb1 Pb 0.82631 0.65261 0.81808 1.00000
  Pb2 Pb 0.07053 0.14106 0.68199 1.00000
  Pb3 Pb 0.17369 0.34739 0.31808 1.00000
  Pb4 Pb 0.92947 0.85894 0.18199 1.00000
  O1 O 0.36690 0.73380 0.95772 1.00000
  O2 O 0.66836 0.33672 0.92453 1.00000
  O3 O 0.49213 0.98427 0.78448 1.00000
  O4 O 0.26370 0.52740 0.64958 1.00000
  O5 O 0.96277 0.92553 0.52881 1.00000
  O6 O 0.63310 0.26620 0.45772 1.00000
  O7 O 0.33164 0.66328 0.42453 1.00000
  O8 O 0.50787 0.01573 0.28448 1.00000
  O9 O 0.73630 0.47260 0.14958 1.00000
  O10 O 0.03723 0.07447 0.02881 1.00000
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