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Nd2Sc2Se2O5

Alexandria ALEX

Alex-ID: agm002298415 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Nd2Sc2Se2O5
Alex-ID
agm002298415
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
207.98
ų
Cell a
4.0665
Å
Cell b
4.0665
Å
Cell c
12.9011
Å
α angle
99.07
°
β angle
99.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sc2Se2O5
Sc
2.00 · 18.2%
Nd
2.00 · 18.2%
O
5.00 · 45.5%
Se
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1760
eV/atom
Formation energy
-3.1329
eV/atom
Corrected total energy
-88.4415
eV
Raw total energy
-84.9301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.5310
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C2D5_6_spg139

Decomposition

Nd4Se3O4 Sc2O3 Se

Computed at

2023-03-26 13:15:07.114233

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: agm002298415).

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 agm002298415
data_agm002298415
_cell_length_a     4.06653
_cell_length_b     4.06654
_cell_length_c     12.90108
_cell_angle_alpha  99.06727
_cell_angle_beta   99.06724
_cell_angle_gamma  89.99883
_cell_volume       207.97551
_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
  Sc1 Sc 0.07475 0.07475 0.14992 1.00000
  Sc2 Sc 0.92525 0.92525 0.85008 1.00000
  Nd1 Nd 0.34871 0.34871 0.69695 1.00000
  Nd2 Nd 0.65129 0.65129 0.30305 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.10518 0.60519 0.21084 1.00000
  O3 O 0.39481 0.89482 0.78916 1.00000
  O4 O 0.60519 0.10518 0.21084 1.00000
  O5 O 0.89482 0.39481 0.78916 1.00000
  Se1 Se 0.23250 0.23250 0.46506 1.00000
  Se2 Se 0.76750 0.76750 0.53494 1.00000
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