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MgMn2Nb4PdO12

Alexandria ALEX

Alex-ID: agm010455876 · Space group: P1 (#1)

Basic Information

Formula
MgMn2Nb4PdO12
Alex-ID
agm010455876
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
250.07
ų
Cell a
5.2808
Å
Cell b
5.8326
Å
Cell c
9.3529
Å
α angle
102.98
°
β angle
90.61
°
γ angle
116.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgMn2Nb4PdO12
Mg
1.00 · 5.0%
Mn
2.00 · 10.0%
Nb
4.00 · 20.0%
Pd
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1776
eV/atom
Formation energy
-2.5408
eV/atom
Corrected total energy
-175.7196
eV
Raw total energy
-163.9304
eV

Electronic Structure

Indirect band gap
0.4776
eV
Direct band gap
0.5399
eV
DOS at Fermi level
-0.4256
Total magnetisation
9.9483
μB

Additional Information

Prototype ID

ABC2D4E12_55_spg1

Decomposition

Mg2MnNb2O8 MnNbPd6 Mg3Nb6O11 MnNb2O6 Mn3Pd5

Computed at

2024-05-30 20:38:43.282746

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: agm010455876).

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 agm010455876
data_agm010455876
_cell_length_a     5.28078
_cell_length_b     5.83259
_cell_length_c     9.35294
_cell_angle_alpha  102.98324
_cell_angle_beta   90.60888
_cell_angle_gamma  116.11770
_cell_volume       250.06619
_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 0.95651 0.89955 0.33678 1.00000
  Mn1 Mn 0.45209 0.95156 0.80762 1.00000
  Mn2 Mn 0.52602 0.04608 0.17778 1.00000
  Nb1 Nb 0.23786 0.49559 0.43494 1.00000
  Nb2 Nb 0.77828 0.58877 0.92908 1.00000
  Nb3 Nb 0.20656 0.42821 0.08568 1.00000
  Nb4 Nb 0.77888 0.45453 0.56008 1.00000
  Pd1 Pd 0.09686 0.24696 0.66331 1.00000
  O1 O 0.74770 0.30535 0.74459 1.00000
  O2 O 0.24702 0.22342 0.20661 1.00000
  O3 O 0.31943 0.21273 0.48160 1.00000
  O4 O 0.80434 0.26513 0.03109 1.00000
  O5 O 0.34687 0.29619 0.91140 1.00000
  O6 O 0.81225 0.21026 0.36833 1.00000
  O7 O 0.73374 0.77656 0.80579 1.00000
  O8 O 0.20382 0.69090 0.27755 1.00000
  O9 O 0.19197 0.74087 0.98372 1.00000
  O10 O 0.69305 0.68424 0.46182 1.00000
  O11 O 0.20024 0.75840 0.61008 1.00000
  O12 O 0.66652 0.72468 0.12214 1.00000
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