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Nd2MnCdO5

Alexandria ALEX

Alex-ID: agm005144933 · Space group: P4/mbm (#127)

Basic Information

Formula
Nd2MnCdO5
Alex-ID
agm005144933
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
267.62
ų
Cell a
5.7420
Å
Cell b
6.8269
Å
Cell c
6.8269
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2MnCdO5
Nd
4.00 · 22.2%
Mn
2.00 · 11.1%
Cd
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2436
eV/atom
Formation energy
-2.5997
eV/atom
Corrected total energy
-135.6523
eV
Raw total energy
-125.2677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
3.6330
Total magnetisation
7.4698
μB

Additional Information

Prototype ID

ABC2D5_244_spg127

Decomposition

MnCd31O32 NdMnO3 Nd2O3 Cd

Computed at

2023-01-17 13:18:37.324106

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: agm005144933).

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 agm005144933
data_agm005144933
_cell_length_a     5.74197
_cell_length_b     6.82692
_cell_length_c     6.82692
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.61536
_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
  Nd1 Nd 0.50000 0.67789 0.17789 1.00000
  Nd2 Nd 0.50000 0.17789 0.32211 1.00000
  Nd3 Nd 0.50000 0.82211 0.67789 1.00000
  Nd4 Nd 0.50000 0.32211 0.82211 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.24466 0.13266 0.63266 1.00000
  O4 O 0.24466 0.86734 0.36734 1.00000
  O5 O 0.24466 0.36734 0.13266 1.00000
  O6 O 0.24466 0.63266 0.86734 1.00000
  O7 O 0.75534 0.13266 0.63266 1.00000
  O8 O 0.75534 0.63266 0.86734 1.00000
  O9 O 0.75534 0.86734 0.36734 1.00000
  O10 O 0.75534 0.36734 0.13266 1.00000
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