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Ho4MgMn2NiO12

Alexandria ALEX

Alex-ID: agm011364070 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ho4MgMn2NiO12
Alex-ID
agm011364070
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
222.28
ų
Cell a
5.2590
Å
Cell b
5.5820
Å
Cell c
7.5722
Å
α angle
90.29
°
β angle
90.27
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4MgMn2NiO12
Ho
4.00 · 20.0%
Mg
1.00 · 5.0%
Mn
2.00 · 10.0%
Ni
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.0132
eV/atom
Corrected total energy
-163.7912
eV
Raw total energy
-149.8381
eV

Electronic Structure

Indirect band gap
1.7353
eV
Direct band gap
1.8175
eV
DOS at Fermi level
0.0000
Total magnetisation
7.9883
μB

Additional Information

Prototype ID

ABC2D4E12_3_spg1

Decomposition

Ho4MgMn2NiO12

Computed at

2024-07-23 01:58:17.561968

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: agm011364070).

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 agm011364070
data_agm011364070
_cell_length_a     5.25902
_cell_length_b     5.58196
_cell_length_c     7.57221
_cell_angle_alpha  90.29482
_cell_angle_beta   90.26727
_cell_angle_gamma  90.04632
_cell_volume       222.28214
_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 0.02229 0.56996 0.74983 1.00000
  Ho2 Ho 0.48301 0.07114 0.75289 1.00000
  Ho3 Ho 0.97771 0.43004 0.25017 1.00000
  Ho4 Ho 0.51699 0.92886 0.24711 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  O1 O 0.89043 0.96020 0.75874 1.00000
  O2 O 0.61375 0.46036 0.74218 1.00000
  O3 O 0.10957 0.03980 0.24126 1.00000
  O4 O 0.38625 0.53964 0.25782 1.00000
  O5 O 0.18346 0.29384 0.94074 1.00000
  O6 O 0.31727 0.79288 0.56045 1.00000
  O7 O 0.79679 0.68777 0.44513 1.00000
  O8 O 0.70030 0.18749 0.05332 1.00000
  O9 O 0.81654 0.70616 0.05926 1.00000
  O10 O 0.68273 0.20712 0.43955 1.00000
  O11 O 0.20321 0.31223 0.55487 1.00000
  O12 O 0.29970 0.81251 0.94668 1.00000
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