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Nd5Se2Cl3O10

Alexandria ALEX

Alex-ID: agm009481963 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Nd5Se2Cl3O10
Alex-ID
agm009481963
Elements
4
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
366.33
ų
Cell a
6.9715
Å
Cell b
6.9715
Å
Cell c
10.1808
Å
α angle
88.83
°
β angle
88.83
°
γ angle
47.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Se2Cl3O10
Nd
5.00 · 25.0%
Se
2.00 · 10.0%
Cl
3.00 · 15.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-2.9647
eV/atom
Corrected total energy
-143.4817
eV
Raw total energy
-136.4588
eV

Electronic Structure

Indirect band gap
3.7356
eV
Direct band gap
3.7627
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5D10_7_spg12

Decomposition

Nd3Se2ClO8 NdClO

Computed at

2024-04-22 20:57:20.372422

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: agm009481963).

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 agm009481963
data_agm009481963
_cell_length_a     6.97149
_cell_length_b     6.97149
_cell_length_c     10.18085
_cell_angle_alpha  88.83450
_cell_angle_beta   88.83450
_cell_angle_gamma  47.77736
_cell_volume       366.33305
_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 0.50000 0.50000 1.00000
  Nd2 Nd 0.21340 0.21340 0.39398 1.00000
  Nd3 Nd 0.78660 0.78660 0.60602 1.00000
  Nd4 Nd 0.09865 0.09865 0.73899 1.00000
  Nd5 Nd 0.90135 0.90135 0.26101 1.00000
  Se1 Se 0.40595 0.40595 0.81276 1.00000
  Se2 Se 0.59405 0.59405 0.18724 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.34326 0.34326 0.15055 1.00000
  Cl3 Cl 0.65674 0.65674 0.84945 1.00000
  O1 O 0.61078 0.10101 0.44043 1.00000
  O2 O 0.89899 0.38922 0.55957 1.00000
  O3 O 0.38922 0.89899 0.55957 1.00000
  O4 O 0.10101 0.61078 0.44043 1.00000
  O5 O 0.27619 0.27619 0.78136 1.00000
  O6 O 0.72381 0.72381 0.21864 1.00000
  O7 O 0.32197 0.79219 0.29367 1.00000
  O8 O 0.20781 0.67803 0.70633 1.00000
  O9 O 0.67803 0.20781 0.70633 1.00000
  O10 O 0.79219 0.32197 0.29367 1.00000
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