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MnNb4CrCdPtO12

Alexandria ALEX

Alex-ID: agm010458573 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
MnNb4CrCdPtO12
Alex-ID
agm010458573
Elements
6
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
279.91
ų
Cell a
5.3037
Å
Cell b
7.2990
Å
Cell c
9.1099
Å
α angle
70.01
°
β angle
68.77
°
γ angle
60.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNb4CrCdPtO12
Mn
1.00 · 5.0%
Nb
4.00 · 20.0%
Cr
1.00 · 5.0%
Cd
1.00 · 5.0%
Pt
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2513
eV/atom
Formation energy
-2.3540
eV/atom
Corrected total energy
-172.6619
eV
Raw total energy
-160.5406
eV

Electronic Structure

Indirect band gap
0.6142
eV
Direct band gap
0.6621
eV
DOS at Fermi level
-0.3386
Total magnetisation
9.0145
μB

Additional Information

Prototype ID

ABCDE4F12_10_spg1

Decomposition

NbCrO4 NbPt3 Cd2Pt MnNb2O6 NbPt2 Nb12O29

Computed at

2024-07-11 16:20:45.879251

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: agm010458573).

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 agm010458573
data_agm010458573
_cell_length_a     5.30372
_cell_length_b     7.29904
_cell_length_c     9.10987
_cell_angle_alpha  70.01294
_cell_angle_beta   68.77466
_cell_angle_gamma  60.36561
_cell_volume       279.91201
_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
  Mn1 Mn 0.05659 0.42971 0.37743 1.00000
  Nb1 Nb 0.74892 0.03469 0.42419 1.00000
  Nb2 Nb 0.18949 0.63534 0.94699 1.00000
  Nb3 Nb 0.78318 0.35731 0.08354 1.00000
  Nb4 Nb 0.31361 0.90490 0.56989 1.00000
  Cr1 Cr 0.46211 0.83184 0.18351 1.00000
  Cd1 Cd 0.57121 0.22662 0.75872 1.00000
  Pt1 Pt 0.86760 0.63605 0.61120 1.00000
  O1 O 0.47524 0.59885 0.71395 1.00000
  O2 O 0.04554 0.08015 0.17440 1.00000
  O3 O 0.14608 0.77655 0.46355 1.00000
  O4 O 0.56841 0.31173 0.98426 1.00000
  O5 O 0.06678 0.43676 0.89529 1.00000
  O6 O 0.53303 0.94511 0.33125 1.00000
  O7 O 0.98335 0.90334 0.83076 1.00000
  O8 O 0.51704 0.34766 0.30948 1.00000
  O9 O 0.41526 0.68322 0.04466 1.00000
  O10 O 0.93850 0.17494 0.51378 1.00000
  O11 O 0.41966 0.10945 0.62536 1.00000
  O12 O 0.89840 0.57576 0.15778 1.00000
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