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Nd2CoSe2(SO7)2

Alexandria ALEX

Alex-ID: agm010697570 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Nd2CoSe2(SO7)2
Alex-ID
agm010697570
Elements
5
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
323.32
ų
Cell a
5.1691
Å
Cell b
7.4354
Å
Cell c
8.6657
Å
α angle
88.88
°
β angle
76.43
°
γ angle
87.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2CoSe2(SO7)2
Nd
2.00 · 9.5%
Co
1.00 · 4.8%
Se
2.00 · 9.5%
S
2.00 · 9.5%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.2086
eV/atom
Formation energy
-2.0988
eV/atom
Corrected total energy
-145.3945
eV
Raw total energy
-132.3615
eV

Electronic Structure

Indirect band gap
2.6603
eV
Direct band gap
2.8087
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0821
μB

Additional Information

Prototype ID

AB2C2D2E14_5_spg2

Decomposition

Nd2(SeO3)3 Nd2(SO4)3 CoSeO3

Computed at

2025-02-05 23:29:47

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: agm010697570).

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 agm010697570
data_agm010697570
_cell_length_a     5.16913
_cell_length_b     7.43539
_cell_length_c     8.66573
_cell_angle_alpha  88.88330
_cell_angle_beta   76.43235
_cell_angle_gamma  87.01809
_cell_volume       323.32133
_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 0.93848 0.75626 0.88511 1.00000
  Nd2 Nd 0.06152 0.24374 0.11489 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.26453 0.74358 0.17862 1.00000
  Se2 Se 0.73547 0.25642 0.82138 1.00000
  S1 S 0.48207 0.76508 0.62523 1.00000
  S2 S 0.51793 0.23492 0.37477 1.00000
  O1 O 0.14089 0.56585 0.10708 1.00000
  O2 O 0.85911 0.43415 0.89292 1.00000
  O3 O 0.13566 0.76188 0.37200 1.00000
  O4 O 0.86434 0.23812 0.62800 1.00000
  O5 O 0.59334 0.74247 0.12911 1.00000
  O6 O 0.40666 0.25753 0.87089 1.00000
  O7 O 0.15181 0.91222 0.07153 1.00000
  O8 O 0.84819 0.08778 0.92847 1.00000
  O9 O 0.38844 0.64409 0.77171 1.00000
  O10 O 0.61156 0.35591 0.22829 1.00000
  O11 O 0.72375 0.85596 0.66998 1.00000
  O12 O 0.27625 0.14404 0.33002 1.00000
  O13 O 0.24861 0.91355 0.65422 1.00000
  O14 O 0.75139 0.08645 0.34578 1.00000
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