Nd4CuSe5(ClO5)3

Alexandria ALEX

Alex-ID: agm011007114 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

Nd4CuSe5(ClO5)3

Alex-ID

agm011007114

Elements

Sites

Space group

C2 (#5)

Crystal system

monoclinic

Volume

943.28

Å³

Cell a

11.8051

Cell b

11.8051

Cell c

17.6566

α angle

56.91

β angle

123.09

γ angle

152.39

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd4CuSe5(ClO5)3

8.00 · 14.3%

2.00 · 3.6%

10.00 · 17.9%

6.00 · 10.7%

30.00 · 53.6%

Energy & Stability

Energy above hull

0.0069

eV/atom

Formation energy

-2.2351

eV/atom

Corrected total energy

-362.8404

Raw total energy

-341.7717

Electronic Structure

Indirect band gap

0.7552

Direct band gap

0.8345

DOS at Fermi level

-0.3289

Total magnetisation

0.0608

μB

Additional Information

Prototype ID

AB3C4D5E15_0_spg5

Decomposition

NdSeClO3 Nd2(SeO3)3 Cu3Cl4 Cu

Computed at

2024-12-17 07:09:47.502167

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: agm011007114).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011007114
data_agm011007114
_cell_length_a     11.80515
_cell_length_b     11.80515
_cell_length_c     17.65664
_cell_angle_alpha  56.91416
_cell_angle_beta   123.08584
_cell_angle_gamma  152.38597
_cell_volume       943.28143
_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 0.21621 0.21621 0.00000 1.00000
  Nd2 Nd 0.59210 0.77546 0.07320 1.00000
  Nd3 Nd 0.38468 0.96118 0.13656 1.00000
  Nd4 Nd 0.58094 0.73917 0.30283 1.00000
  Nd5 Nd 0.16462 0.16462 0.50000 1.00000
  Nd6 Nd 0.96118 0.38468 0.86344 1.00000
  Nd7 Nd 0.77546 0.59210 0.92680 1.00000
  Nd8 Nd 0.73917 0.58094 0.69717 1.00000
  Cu1 Cu 0.32364 0.72982 0.56856 1.00000
  Cu2 Cu 0.72982 0.32364 0.43144 1.00000
  Se1 Se 0.55946 0.76945 0.86121 1.00000
  Se2 Se 0.09723 0.51380 0.08057 1.00000
  Se3 Se 0.14272 0.13075 0.78063 1.00000
  Se4 Se 0.51380 0.09723 0.91943 1.00000
  Se5 Se 0.81904 0.64751 0.47329 1.00000
  Se6 Se 0.76945 0.55946 0.13879 1.00000
  Se7 Se 0.32429 0.94526 0.69240 1.00000
  Se8 Se 0.64751 0.81904 0.52671 1.00000
  Se9 Se 0.13075 0.14272 0.21937 1.00000
  Se10 Se 0.94526 0.32429 0.30760 1.00000
  Cl1 Cl 0.44429 0.07868 0.26544 1.00000
  Cl2 Cl 0.03066 0.41955 0.49027 1.00000
  Cl3 Cl 0.41955 0.03066 0.50973 1.00000
  Cl4 Cl 0.59218 0.79310 0.68396 1.00000
  Cl5 Cl 0.79310 0.59218 0.31604 1.00000
  Cl6 Cl 0.07868 0.44429 0.73456 1.00000
  O1 O 0.81899 0.00640 0.93169 1.00000
  O2 O 0.19445 0.57126 0.00250 1.00000
  O3 O 0.57236 0.34501 0.06784 1.00000
  O4 O 0.45727 0.51601 0.56473 1.00000
  O5 O 0.55639 0.59487 0.90482 1.00000
  O6 O 0.57126 0.19445 0.99750 1.00000
  O7 O 0.44874 0.34021 0.80106 1.00000
  O8 O 0.10894 0.06120 0.89009 1.00000
  O9 O 0.95689 0.91623 0.39794 1.00000
  O10 O 0.08582 0.68091 0.02241 1.00000
  O11 O 0.85480 0.99170 0.20163 1.00000
  O12 O 0.06120 0.10894 0.10991 1.00000
  O13 O 0.75048 0.39152 0.85698 1.00000
  O14 O 0.34021 0.44874 0.19894 1.00000
  O15 O 0.17756 0.39746 0.34645 1.00000
  O16 O 0.00640 0.81899 0.06831 1.00000
  O17 O 0.05509 0.55477 0.21588 1.00000
  O18 O 0.08668 0.71690 0.75631 1.00000
  O19 O 0.91623 0.95689 0.60206 1.00000
  O20 O 0.39746 0.17756 0.65355 1.00000
  O21 O 0.39152 0.75048 0.14302 1.00000
  O22 O 0.34501 0.57236 0.93216 1.00000
  O23 O 0.99170 0.85480 0.79837 1.00000
  O24 O 0.51601 0.45727 0.43527 1.00000
  O25 O 0.68091 0.08582 0.97759 1.00000
  O26 O 0.71690 0.08668 0.24369 1.00000
  O27 O 0.73788 0.90843 0.43127 1.00000
  O28 O 0.90843 0.73788 0.56873 1.00000
  O29 O 0.55477 0.05509 0.78412 1.00000
  O30 O 0.59487 0.55639 0.09518 1.00000

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