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ZrNp4(TeO)4

Alexandria ALEX

Alex-ID: agm021105325 · Space group: C2/m (#12)

Basic Information

Formula
ZrNp4(TeO)4
Alex-ID
agm021105325
Elements
4
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.90
ų
Cell a
8.6033
Å
Cell b
8.6033
Å
Cell c
10.0013
Å
α angle
63.05
°
β angle
116.95
°
γ angle
153.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNp4(TeO)4
Zr
1.00 · 7.7%
Np
4.00 · 30.8%
Te
4.00 · 30.8%
O
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1614
eV/atom
Corrected total energy
-120.8090
eV
Raw total energy
-117.9999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
29.5137
Total magnetisation
-15.6710
μB

Additional Information

Prototype ID

AB4C4D4_4_spg12

Decomposition

ZrNp4(TeO)4

Computed at

2024-12-11 18:19:06

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: agm021105325).

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 agm021105325
data_agm021105325
_cell_length_a     8.60326
_cell_length_b     8.60326
_cell_length_c     10.00129
_cell_angle_alpha  63.04804
_cell_angle_beta   116.95196
_cell_angle_gamma  153.64006
_cell_volume       290.89735
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.53481 0.46519 0.33792 1.00000
  Np2 Np 0.46519 0.53481 0.66208 1.00000
  Np3 Np 0.21823 0.78177 0.32658 1.00000
  Np4 Np 0.78177 0.21823 0.67342 1.00000
  Te1 Te 0.88314 0.11686 0.36291 1.00000
  Te2 Te 0.36374 0.63626 0.98464 1.00000
  Te3 Te 0.11686 0.88314 0.63709 1.00000
  Te4 Te 0.63626 0.36374 0.01536 1.00000
  O1 O 0.31318 0.68682 0.58533 1.00000
  O2 O 0.94011 0.05989 0.75810 1.00000
  O3 O 0.05989 0.94011 0.24190 1.00000
  O4 O 0.68682 0.31318 0.41467 1.00000
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