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Na2ErCl5

Alexandria ALEX

Alex-ID: agm013661186 · Space group: C2/c (#15)

Basic Information

Formula
Na2ErCl5
Alex-ID
agm013661186
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
450.21
ų
Cell a
7.8383
Å
Cell b
7.8383
Å
Cell c
9.7683
Å
α angle
71.19
°
β angle
108.81
°
γ angle
126.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2ErCl5
Na
4.00 · 25.0%
Er
2.00 · 12.5%
Cl
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-2.4150
eV/atom
Corrected total energy
-65.5801
eV
Raw total energy
-65.5801
eV

Electronic Structure

Indirect band gap
5.0549
eV
Direct band gap
5.0561
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_212_spg9

Decomposition

Na3ErCl6 ErCl3

Computed at

2025-01-21 04:36:09

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: agm013661186).

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 agm013661186
data_agm013661186
_cell_length_a     7.83828
_cell_length_b     7.83828
_cell_length_c     9.76834
_cell_angle_alpha  71.19233
_cell_angle_beta   108.80767
_cell_angle_gamma  126.44416
_cell_volume       450.20685
_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 0.84933 0.10800 0.78221 1.00000
  Na2 Na 0.15067 0.89200 0.21779 1.00000
  Na3 Na 0.89200 0.15067 0.28221 1.00000
  Na4 Na 0.10800 0.84933 0.71779 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.74158 0.89593 0.55015 1.00000
  Cl2 Cl 0.45335 0.81718 0.86507 1.00000
  Cl3 Cl 0.25842 0.10407 0.44985 1.00000
  Cl4 Cl 0.10407 0.25842 0.05015 1.00000
  Cl5 Cl 0.18282 0.54665 0.36507 1.00000
  Cl6 Cl 0.89593 0.74158 0.94985 1.00000
  Cl7 Cl 0.81718 0.45335 0.63493 1.00000
  Cl8 Cl 0.54665 0.18282 0.13493 1.00000
  Cl9 Cl 0.66641 0.66641 0.25000 1.00000
  Cl10 Cl 0.33359 0.33359 0.75000 1.00000
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