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MgSc4MnNiRhO12

Alexandria ALEX

Alex-ID: agm010437532 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
MgSc4MnNiRhO12
Alex-ID
agm010437532
Elements
6
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
225.22
ų
Cell a
5.2423
Å
Cell b
5.5801
Å
Cell c
9.3253
Å
α angle
70.92
°
β angle
106.10
°
γ angle
117.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSc4MnNiRhO12
Mg
1.00 · 5.0%
Sc
4.00 · 20.0%
Mn
1.00 · 5.0%
Ni
1.00 · 5.0%
Rh
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1073
eV/atom
Formation energy
-2.7449
eV/atom
Corrected total energy
-163.6214
eV
Raw total energy
-151.3490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0509
eV
DOS at Fermi level
5.9428
Total magnetisation
3.9438
μB

Additional Information

Prototype ID

ABCDE4F12_9_spg1

Decomposition

Mg2MnO4 Mg3MnNi3O8 MnNiO3 Sc2O3 RhO2

Computed at

2024-06-24 11:32:28.822019

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: agm010437532).

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 agm010437532
data_agm010437532
_cell_length_a     5.24235
_cell_length_b     5.58007
_cell_length_c     9.32529
_cell_angle_alpha  70.91532
_cell_angle_beta   106.10191
_cell_angle_gamma  117.93524
_cell_volume       225.22424
_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
  Mg1 Mg 0.46985 0.11407 0.82147 1.00000
  Sc1 Sc 0.70345 0.85397 0.58259 1.00000
  Sc2 Sc 0.21414 0.34214 0.06200 1.00000
  Sc3 Sc 0.79272 0.63704 0.92176 1.00000
  Sc4 Sc 0.29319 0.15742 0.43422 1.00000
  Mn1 Mn 0.51358 0.85660 0.16859 1.00000
  Ni1 Ni 0.02248 0.37047 0.67902 1.00000
  Rh1 Rh 0.98927 0.65120 0.32810 1.00000
  O1 O 0.53568 0.49381 0.27582 1.00000
  O2 O 0.02242 0.96666 0.77012 1.00000
  O3 O 0.03144 0.30875 0.46340 1.00000
  O4 O 0.52095 0.76512 0.98706 1.00000
  O5 O 0.08933 0.62927 0.13554 1.00000
  O6 O 0.57583 0.13346 0.62084 1.00000
  O7 O 0.94411 0.01252 0.21887 1.00000
  O8 O 0.46828 0.52764 0.73442 1.00000
  O9 O 0.47916 0.18959 0.04064 1.00000
  O10 O 0.97661 0.73484 0.51859 1.00000
  O11 O 0.43118 0.88509 0.35890 1.00000
  O12 O 0.92633 0.37033 0.87806 1.00000
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