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Hf4Mn2CdNiO12

Alexandria ALEX

Alex-ID: agm010398243 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Hf4Mn2CdNiO12
Alex-ID
agm010398243
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
249.55
ų
Cell a
5.4521
Å
Cell b
5.7794
Å
Cell c
9.6245
Å
α angle
70.63
°
β angle
106.37
°
γ angle
118.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4Mn2CdNiO12
Hf
4.00 · 20.0%
Mn
2.00 · 10.0%
Cd
1.00 · 5.0%
Ni
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0685
eV/atom
Formation energy
-2.9990
eV/atom
Corrected total energy
-184.3386
eV
Raw total energy
-170.3854
eV

Electronic Structure

Indirect band gap
2.9744
eV
Direct band gap
3.0751
eV
DOS at Fermi level
0.0000
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

ABC2D4E12_60_spg1

Decomposition

Mn2CdO4 HfO2 Ni

Computed at

2024-07-04 06:09:17.983801

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: agm010398243).

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 agm010398243
data_agm010398243
_cell_length_a     5.45208
_cell_length_b     5.77943
_cell_length_c     9.62447
_cell_angle_alpha  70.63447
_cell_angle_beta   106.37204
_cell_angle_gamma  118.07047
_cell_volume       249.55151
_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
  Hf1 Hf 0.27602 0.12445 0.42599 1.00000
  Hf2 Hf 0.77609 0.62917 0.92467 1.00000
  Hf3 Hf 0.21921 0.36488 0.07414 1.00000
  Hf4 Hf 0.72108 0.86879 0.57274 1.00000
  Mn1 Mn 0.45689 0.09259 0.82234 1.00000
  Mn2 Mn 0.03933 0.39816 0.68161 1.00000
  Cd1 Cd 0.95021 0.58603 0.31416 1.00000
  Ni1 Ni 0.53122 0.88568 0.17435 1.00000
  O1 O 0.76801 0.54018 0.72359 1.00000
  O2 O 0.29456 0.05049 0.22203 1.00000
  O3 O 0.29480 0.74038 0.52703 1.00000
  O4 O 0.79196 0.23842 0.03060 1.00000
  O5 O 0.33001 0.37397 0.88648 1.00000
  O6 O 0.82713 0.89794 0.37745 1.00000
  O7 O 0.73198 0.95881 0.77792 1.00000
  O8 O 0.26299 0.46951 0.27780 1.00000
  O9 O 0.20248 0.75947 0.98193 1.00000
  O10 O 0.70003 0.25359 0.48849 1.00000
  O11 O 0.16591 0.11973 0.61369 1.00000
  O12 O 0.66010 0.64776 0.10298 1.00000
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