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Nd2Er6Cl

Alexandria ALEX

Alex-ID: agm097845482 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Nd2Er6Cl
Alex-ID
agm097845482
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
274.17
ų
Cell a
5.2357
Å
Cell b
5.2357
Å
Cell c
10.0016
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Er6Cl
Nd
2.00 · 22.2%
Er
6.00 · 66.7%
Cl
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1182
eV/atom
Formation energy
-0.2925
eV/atom
Corrected total energy
-40.8083
eV
Raw total energy
-40.8083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

Nd2Er7 NdEr8 Nd2Cl3

Computed at

2025-04-06 19:53:34

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: agm097845482).

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 agm097845482
data_agm097845482
_cell_length_a     5.23572
_cell_length_b     5.23572
_cell_length_c     10.00162
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.17252
_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 0.50000 0.50000 0.74185 1.00000
  Nd2 Nd 0.50000 0.50000 0.25815 1.00000
  Er1 Er 0.00000 0.00000 0.73010 1.00000
  Er2 Er 0.00000 0.00000 0.26990 1.00000
  Er3 Er 0.50000 0.00000 0.00000 1.00000
  Er4 Er 0.50000 0.00000 0.50000 1.00000
  Er5 Er 0.00000 0.50000 0.00000 1.00000
  Er6 Er 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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