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Nd2CuSe2(SO7)2

Alexandria ALEX

Alex-ID: agm010688767 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Nd2CuSe2(SO7)2
Alex-ID
agm010688767
Elements
5
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
352.22
ų
Cell a
5.4881
Å
Cell b
8.7018
Å
Cell c
8.4757
Å
α angle
103.34
°
β angle
104.61
°
γ angle
107.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2CuSe2(SO7)2
Nd
2.00 · 9.5%
Cu
1.00 · 4.8%
Se
2.00 · 9.5%
S
2.00 · 9.5%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.2208
eV/atom
Formation energy
-2.0337
eV/atom
Corrected total energy
-141.0636
eV
Raw total energy
-129.9046
eV

Electronic Structure

Indirect band gap
0.8156
eV
Direct band gap
0.9197
eV
DOS at Fermi level
-0.1318
Total magnetisation
0.9818
μB

Additional Information

Prototype ID

AB2C2D2E14_3_spg2

Decomposition

CuSeO3 Nd2Cu(SeO3)4 Nd2(SO4)3

Computed at

2025-02-27 18:36:58

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: agm010688767).

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 agm010688767
data_agm010688767
_cell_length_a     5.48810
_cell_length_b     8.70178
_cell_length_c     8.47571
_cell_angle_alpha  103.33921
_cell_angle_beta   104.60587
_cell_angle_gamma  107.54627
_cell_volume       352.22117
_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 0.72585 0.99105 0.26037 1.00000
  Nd2 Nd 0.27415 0.00895 0.73963 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.39196 0.25109 0.22344 1.00000
  Se2 Se 0.60804 0.74891 0.77656 1.00000
  S1 S 0.06309 0.73090 0.28373 1.00000
  S2 S 0.93691 0.26910 0.71627 1.00000
  O1 O 0.08078 0.21094 0.23259 1.00000
  O2 O 0.91922 0.78906 0.76741 1.00000
  O3 O 0.52407 0.44938 0.21516 1.00000
  O4 O 0.47593 0.55062 0.78484 1.00000
  O5 O 0.59574 0.22880 0.39197 1.00000
  O6 O 0.40426 0.77120 0.60803 1.00000
  O7 O 0.39891 0.10016 0.05994 1.00000
  O8 O 0.60109 0.89984 0.94006 1.00000
  O9 O 0.08416 0.89820 0.41613 1.00000
  O10 O 0.91584 0.10180 0.58387 1.00000
  O11 O 0.30181 0.78820 0.22204 1.00000
  O12 O 0.69819 0.21180 0.77796 1.00000
  O13 O 0.80681 0.71738 0.13133 1.00000
  O14 O 0.19319 0.28262 0.86867 1.00000
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