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NdCoSe2ClO6

Alexandria ALEX

Alex-ID: agm010899992 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
NdCoSe2ClO6
Alex-ID
agm010899992
Elements
5
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
365.63
ų
Cell a
7.1931
Å
Cell b
7.2196
Å
Cell c
8.1336
Å
α angle
88.15
°
β angle
106.14
°
γ angle
115.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCoSe2ClO6
Nd
2.00 · 9.1%
Co
2.00 · 9.1%
Se
4.00 · 18.2%
Cl
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.9342
eV/atom
Corrected total energy
-142.2693
eV
Raw total energy
-130.0938
eV

Electronic Structure

Indirect band gap
2.7196
eV
Direct band gap
2.7455
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0729
μB

Additional Information

Prototype ID

ABCD2E6_27_spg2

Decomposition

NdCoSe2ClO6

Computed at

2024-04-23 14:55:02.533139

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: agm010899992).

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 agm010899992
data_agm010899992
_cell_length_a     7.19309
_cell_length_b     7.21959
_cell_length_c     8.13363
_cell_angle_alpha  88.14858
_cell_angle_beta   106.14405
_cell_angle_gamma  115.09965
_cell_volume       365.63471
_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 0.81298 0.16605 0.46493 1.00000
  Nd2 Nd 0.18702 0.83395 0.53507 1.00000
  Co1 Co 0.23013 0.89990 0.04176 1.00000
  Co2 Co 0.76987 0.10010 0.95824 1.00000
  Se1 Se 0.83913 0.53030 0.17368 1.00000
  Se2 Se 0.16087 0.46970 0.82632 1.00000
  Se3 Se 0.70818 0.74500 0.68884 1.00000
  Se4 Se 0.29182 0.25500 0.31116 1.00000
  Cl1 Cl 0.44003 0.13786 0.83932 1.00000
  Cl2 Cl 0.55997 0.86214 0.16068 1.00000
  O1 O 0.12067 0.69146 0.82970 1.00000
  O2 O 0.17069 0.47180 0.61631 1.00000
  O3 O 0.45183 0.13343 0.40835 1.00000
  O4 O 0.87933 0.30854 0.17030 1.00000
  O5 O 0.08033 0.09459 0.38725 1.00000
  O6 O 0.21026 0.16044 0.09941 1.00000
  O7 O 0.10193 0.72226 0.21788 1.00000
  O8 O 0.82931 0.52820 0.38369 1.00000
  O9 O 0.89807 0.27774 0.78212 1.00000
  O10 O 0.54817 0.86657 0.59165 1.00000
  O11 O 0.78974 0.83956 0.90059 1.00000
  O12 O 0.91967 0.90541 0.61275 1.00000
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