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Nd3Se2Cl

Alexandria ALEX

Alex-ID: agm005838554 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Nd3Se2Cl
Alex-ID
agm005838554
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
317.55
ų
Cell a
4.0527
Å
Cell b
4.0527
Å
Cell c
22.3250
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Se2Cl
Nd
6.00 · 50.0%
Se
4.00 · 33.3%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1009
eV/atom
Formation energy
-1.7284
eV/atom
Corrected total energy
-65.8452
eV
Raw total energy
-65.8452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
6.7287
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C3_131_spg194

Decomposition

Nd2Cl3 Nd NdSe

Computed at

2023-08-17 07:30:36.133852

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: agm005838554).

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 agm005838554
data_agm005838554
_cell_length_a     4.05268
_cell_length_b     4.05268
_cell_length_c     22.32499
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       317.54648
_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 0.33333 0.66667 0.15892 1.00000
  Nd3 Nd 0.33333 0.66667 0.34108 1.00000
  Nd4 Nd 0.00000 0.00000 0.50000 1.00000
  Nd5 Nd 0.66667 0.33333 0.65892 1.00000
  Nd6 Nd 0.66667 0.33333 0.84108 1.00000
  Se1 Se 0.33333 0.66667 0.91885 1.00000
  Se2 Se 0.66667 0.33333 0.08115 1.00000
  Se3 Se 0.66667 0.33333 0.41885 1.00000
  Se4 Se 0.33333 0.66667 0.58115 1.00000
  Cl1 Cl 0.00000 0.00000 0.25000 1.00000
  Cl2 Cl 0.00000 0.00000 0.75000 1.00000
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