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NaNdCl4

Alexandria ALEX

Alex-ID: agm003736718 · Space group: P2_1/c (#14)

Basic Information

Formula
NaNdCl4
Alex-ID
agm003736718
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
344.62
ų
Cell a
7.0640
Å
Cell b
6.8971
Å
Cell c
7.1255
Å
α angle
90.00
°
β angle
83.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNdCl4
Na
2.00 · 16.7%
Nd
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
-2.4724
eV/atom
Corrected total energy
-51.8824
eV
Raw total energy
-51.8824
eV

Electronic Structure

Indirect band gap
4.1268
eV
Direct band gap
4.2587
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1180_spg14

Decomposition

NdCl3 NaCl

Computed at

2022-05-02 07:01:55.703962

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: agm003736718).

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 agm003736718
data_agm003736718
_cell_length_a     7.06398
_cell_length_b     6.89707
_cell_length_c     7.12555
_cell_angle_alpha  90.00000
_cell_angle_beta   83.05997
_cell_angle_gamma  90.00000
_cell_volume       344.61859
_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
  Na1 Na 0.50000 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.81572 0.66250 0.14263 1.00000
  Cl2 Cl 0.68428 0.16250 0.85737 1.00000
  Cl3 Cl 0.35464 0.34088 0.33405 1.00000
  Cl4 Cl 0.14536 0.84088 0.66595 1.00000
  Cl5 Cl 0.18428 0.33750 0.85737 1.00000
  Cl6 Cl 0.31572 0.83750 0.14263 1.00000
  Cl7 Cl 0.64536 0.65912 0.66595 1.00000
  Cl8 Cl 0.85464 0.15912 0.33405 1.00000
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