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NdSeO

Alexandria ALEX

Alex-ID: agm005672337 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
NdSeO
Alex-ID
agm005672337
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
129.82
ų
Cell a
4.0637
Å
Cell b
5.7469
Å
Cell c
10.1437
Å
α angle
124.40
°
β angle
78.51
°
γ angle
135.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSeO
Nd
2.00 · 33.3%
Se
2.00 · 33.3%
O
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0595
eV/atom
Formation energy
-2.6974
eV/atom
Corrected total energy
-42.6265
eV
Raw total energy
-41.2219
eV

Electronic Structure

Indirect band gap
1.3000
eV
Direct band gap
1.3104
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7204_spg71

Decomposition

Nd4Se3O4 Se

Computed at

2023-06-19 12:05:30.635819

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: agm005672337).

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 agm005672337
data_agm005672337
_cell_length_a     4.06374
_cell_length_b     5.74694
_cell_length_c     10.14370
_cell_angle_alpha  124.40367
_cell_angle_beta   78.50586
_cell_angle_gamma  134.99832
_cell_volume       129.81776
_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 0.65323 0.97932 0.65332 1.00000
  Nd2 Nd 0.34677 0.02068 0.34668 1.00000
  Se1 Se 0.84769 0.77071 0.84784 1.00000
  Se2 Se 0.15231 0.22929 0.15216 1.00000
  O1 O 0.00018 0.75010 0.50000 1.00000
  O2 O 0.99982 0.24990 0.50000 1.00000
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