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NdCu2Te2(AsO2)2

Alexandria ALEX

Alex-ID: agm002298022 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
NdCu2Te2(AsO2)2
Alex-ID
agm002298022
Elements
5
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
212.95
ų
Cell a
4.1166
Å
Cell b
4.1167
Å
Cell c
12.6779
Å
α angle
95.39
°
β angle
95.39
°
γ angle
89.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCu2Te2(AsO2)2
As
2.00 · 18.2%
Te
2.00 · 18.2%
Nd
1.00 · 9.1%
O
4.00 · 36.4%
Cu
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0582
eV/atom
Formation energy
-1.4966
eV/atom
Corrected total energy
-64.9704
eV
Raw total energy
-62.1612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1969
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E4_3_spg12

Decomposition

CuTe Nd2As4O9 Nd2O3 As

Computed at

2018-10-25 10:23:31

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: agm002298022).

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 agm002298022
data_agm002298022
_cell_length_a     4.11660
_cell_length_b     4.11671
_cell_length_c     12.67788
_cell_angle_alpha  95.38951
_cell_angle_beta   95.39207
_cell_angle_gamma  89.38776
_cell_volume       212.95343
_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
  As1 As 0.53162 0.53159 0.81306 1.00000
  As2 As 0.46838 0.46842 0.18694 1.00000
  Te1 Te 0.80458 0.80457 0.62893 1.00000
  Te2 Te 0.19541 0.19543 0.37107 1.00000
  Nd1 Nd 0.00000 0.00001 0.00000 1.00000
  O1 O 0.54770 0.10006 0.10960 1.00000
  O2 O 0.89993 0.45231 0.89040 1.00000
  O3 O 0.10009 0.54770 0.10960 1.00000
  O4 O 0.45230 0.89995 0.89040 1.00000
  Cu1 Cu 0.27331 0.72669 0.50000 1.00000
  Cu2 Cu 0.72668 0.27331 0.50000 1.00000
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