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Nd3As2Se

Alexandria ALEX

Alex-ID: agm033123748 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd3As2Se
Alex-ID
agm033123748
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
163.99
ų
Cell a
9.5247
Å
Cell b
9.5247
Å
Cell c
9.5247
Å
α angle
154.16
°
β angle
154.16
°
γ angle
36.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3As2Se
Nd
3.00 · 50.0%
As
2.00 · 33.3%
Se
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-1.6651
eV/atom
Corrected total energy
-37.0973
eV
Raw total energy
-37.0973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

Nd3As2Se

Computed at

2024-12-30 21:10:47

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: agm033123748).

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 agm033123748
data_agm033123748
_cell_length_a     9.52474
_cell_length_b     9.52474
_cell_length_c     9.52474
_cell_angle_alpha  154.15501
_cell_angle_beta   154.15501
_cell_angle_gamma  36.87434
_cell_volume       163.98553
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.33083 0.33083 0.00000 1.00000
  Nd3 Nd 0.66917 0.66917 0.00000 1.00000
  As1 As 0.16525 0.16525 0.00000 1.00000
  As2 As 0.83475 0.83475 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
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