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NaEuCl4

Alexandria ALEX

Alex-ID: agm005291083 · Space group: P-1 (#2)

Basic Information

Formula
NaEuCl4
Alex-ID
agm005291083
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
330.75
ų
Cell a
6.9581
Å
Cell b
6.9779
Å
Cell c
6.9906
Å
α angle
89.10
°
β angle
87.22
°
γ angle
77.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaEuCl4
Na
2.00 · 16.7%
Eu
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-2.2318
eV/atom
Corrected total energy
-59.9997
eV
Raw total energy
-59.9997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
22.8697
Total magnetisation
11.9512
μB

Additional Information

Prototype ID

ABC4_491_spg2

Decomposition

NaEu2Cl6 NaCl5 NaCl

Computed at

2023-05-05 07:24:55.581316

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: agm005291083).

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 agm005291083
data_agm005291083
_cell_length_a     6.95810
_cell_length_b     6.97789
_cell_length_c     6.99065
_cell_angle_alpha  89.10426
_cell_angle_beta   87.22003
_cell_angle_gamma  77.32337
_cell_volume       330.74825
_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 0.21789 0.18210 0.53690 1.00000
  Na2 Na 0.78211 0.81790 0.46310 1.00000
  Eu1 Eu 0.78662 0.30727 0.05025 1.00000
  Eu2 Eu 0.21338 0.69273 0.94975 1.00000
  Cl1 Cl 0.58300 0.20356 0.36088 1.00000
  Cl2 Cl 0.41700 0.79644 0.63912 1.00000
  Cl3 Cl 0.06765 0.98962 0.22652 1.00000
  Cl4 Cl 0.93235 0.01038 0.77348 1.00000
  Cl5 Cl 0.04559 0.49134 0.24731 1.00000
  Cl6 Cl 0.95441 0.50866 0.75269 1.00000
  Cl7 Cl 0.56013 0.68974 0.13153 1.00000
  Cl8 Cl 0.43987 0.31026 0.86847 1.00000
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