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Nd5Ti2CuSe5O7

Alexandria ALEX

Alex-ID: agm010921059 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Nd5Ti2CuSe5O7
Alex-ID
agm010921059
Elements
5
Sites
80
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,464.13
ų
Cell a
3.9637
Å
Cell b
18.7410
Å
Cell c
19.7100
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Ti2CuSe5O7
Nd
20.00 · 25.0%
Ti
8.00 · 10.0%
Cu
4.00 · 5.0%
Se
20.00 · 25.0%
O
28.00 · 35.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.7931
eV/atom
Corrected total energy
-607.3379
eV
Raw total energy
-587.6737
eV

Electronic Structure

Indirect band gap
0.8058
eV
Direct band gap
0.8058
eV
DOS at Fermi level
-0.1829
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5D5E7_0_spg62

Decomposition

Nd5Ti2CuSe5O7

Computed at

2024-11-07 00:02:58.291550

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: agm010921059).

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 agm010921059
data_agm010921059
_cell_length_a     3.96369
_cell_length_b     18.74105
_cell_length_c     19.70997
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1464.12951
_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 0.75000 0.71396 0.68947 1.00000
  Nd2 Nd 0.25000 0.49352 0.89182 1.00000
  Nd3 Nd 0.75000 0.54101 0.31823 1.00000
  Nd4 Nd 0.75000 0.95899 0.81823 1.00000
  Nd5 Nd 0.75000 0.50648 0.10818 1.00000
  Nd6 Nd 0.75000 0.78604 0.18947 1.00000
  Nd7 Nd 0.25000 0.80378 0.54367 1.00000
  Nd8 Nd 0.25000 0.28604 0.31053 1.00000
  Nd9 Nd 0.75000 0.99352 0.60818 1.00000
  Nd10 Nd 0.25000 0.45899 0.68177 1.00000
  Nd11 Nd 0.75000 0.86809 0.01056 1.00000
  Nd12 Nd 0.75000 0.63191 0.51056 1.00000
  Nd13 Nd 0.25000 0.21396 0.81053 1.00000
  Nd14 Nd 0.25000 0.00648 0.39182 1.00000
  Nd15 Nd 0.25000 0.36809 0.48944 1.00000
  Nd16 Nd 0.75000 0.19622 0.45633 1.00000
  Nd17 Nd 0.25000 0.69622 0.04367 1.00000
  Nd18 Nd 0.25000 0.04101 0.18177 1.00000
  Nd19 Nd 0.25000 0.13191 0.98944 1.00000
  Nd20 Nd 0.75000 0.30378 0.95633 1.00000
  Ti1 Ti 0.25000 0.82588 0.87918 1.00000
  Ti2 Ti 0.75000 0.17412 0.12082 1.00000
  Ti3 Ti 0.75000 0.38294 0.80352 1.00000
  Ti4 Ti 0.25000 0.88294 0.69648 1.00000
  Ti5 Ti 0.75000 0.11706 0.30352 1.00000
  Ti6 Ti 0.25000 0.61706 0.19648 1.00000
  Ti7 Ti 0.75000 0.32588 0.62082 1.00000
  Ti8 Ti 0.25000 0.67412 0.37918 1.00000
  Cu1 Cu 0.25000 0.14025 0.64695 1.00000
  Cu2 Cu 0.75000 0.64025 0.85305 1.00000
  Cu3 Cu 0.75000 0.85975 0.35305 1.00000
  Cu4 Cu 0.25000 0.35975 0.14695 1.00000
  Se1 Se 0.25000 0.03873 0.72357 1.00000
  Se2 Se 0.25000 0.79207 0.31869 1.00000
  Se3 Se 0.75000 0.11356 0.87036 1.00000
  Se4 Se 0.75000 0.20793 0.68131 1.00000
  Se5 Se 0.25000 0.53469 0.43510 1.00000
  Se6 Se 0.25000 0.88644 0.12964 1.00000
  Se7 Se 0.25000 0.61356 0.62964 1.00000
  Se8 Se 0.75000 0.29207 0.18131 1.00000
  Se9 Se 0.75000 0.38644 0.37036 1.00000
  Se10 Se 0.25000 0.09236 0.53140 1.00000
  Se11 Se 0.75000 0.90764 0.46860 1.00000
  Se12 Se 0.75000 0.96127 0.27643 1.00000
  Se13 Se 0.75000 0.59236 0.96860 1.00000
  Se14 Se 0.25000 0.70793 0.81869 1.00000
  Se15 Se 0.25000 0.40764 0.03140 1.00000
  Se16 Se 0.75000 0.46531 0.56490 1.00000
  Se17 Se 0.75000 0.53873 0.77643 1.00000
  Se18 Se 0.25000 0.46127 0.22357 1.00000
  Se19 Se 0.25000 0.96531 0.93510 1.00000
  Se20 Se 0.75000 0.03469 0.06490 1.00000
  O1 O 0.75000 0.75274 0.07214 1.00000
  O2 O 0.75000 0.21086 0.32964 1.00000
  O3 O 0.25000 0.69988 0.47126 1.00000
  O4 O 0.75000 0.89771 0.69996 1.00000
  O5 O 0.25000 0.39771 0.80004 1.00000
  O6 O 0.75000 0.60229 0.19996 1.00000
  O7 O 0.75000 0.66084 0.38103 1.00000
  O8 O 0.25000 0.10229 0.30004 1.00000
  O9 O 0.75000 0.83916 0.88103 1.00000
  O10 O 0.25000 0.78914 0.67036 1.00000
  O11 O 0.25000 0.88704 0.79478 1.00000
  O12 O 0.75000 0.30012 0.52874 1.00000
  O13 O 0.25000 0.58011 0.10581 1.00000
  O14 O 0.25000 0.91989 0.60581 1.00000
  O15 O 0.25000 0.24726 0.92786 1.00000
  O16 O 0.25000 0.25274 0.42786 1.00000
  O17 O 0.25000 0.61296 0.29478 1.00000
  O18 O 0.75000 0.74726 0.57214 1.00000
  O19 O 0.25000 0.16084 0.11897 1.00000
  O20 O 0.75000 0.19988 0.02874 1.00000
  O21 O 0.75000 0.08011 0.39419 1.00000
  O22 O 0.75000 0.11296 0.20522 1.00000
  O23 O 0.25000 0.71086 0.17036 1.00000
  O24 O 0.75000 0.38704 0.70522 1.00000
  O25 O 0.25000 0.33916 0.61897 1.00000
  O26 O 0.75000 0.28914 0.82964 1.00000
  O27 O 0.75000 0.41989 0.89419 1.00000
  O28 O 0.25000 0.80012 0.97126 1.00000
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