Navigation

HEAS Data Platform · Materials Science Database

NaEuCl3

Alexandria ALEX

Alex-ID: agm078005658 · Space group: R-3 (#148)

Basic Information

Formula
NaEuCl3
Alex-ID
agm078005658
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
294.83
ų
Cell a
7.6819
Å
Cell b
7.6819
Å
Cell c
7.6819
Å
α angle
56.53
°
β angle
56.53
°
γ angle
56.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaEuCl3
Na
2.00 · 20.0%
Eu
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-2.4848
eV/atom
Corrected total energy
-55.5578
eV
Raw total energy
-55.5578
eV

Electronic Structure

Indirect band gap
1.0255
eV
Direct band gap
1.0255
eV
DOS at Fermi level
-0.2799
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

ABC3_784_spg2

Decomposition

EuCl2 NaCl

Computed at

2025-01-09 18:09:35

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: agm078005658).

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 agm078005658
data_agm078005658
_cell_length_a     7.68192
_cell_length_b     7.68192
_cell_length_c     7.68192
_cell_angle_alpha  56.52772
_cell_angle_beta   56.52772
_cell_angle_gamma  56.52772
_cell_volume       294.82556
_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 0.14712 0.14712 0.14712 1.00000
  Na2 Na 0.85288 0.85288 0.85288 1.00000
  Eu1 Eu 0.35051 0.35051 0.35051 1.00000
  Eu2 Eu 0.64949 0.64949 0.64949 1.00000
  Cl1 Cl 0.45005 0.04977 0.74995 1.00000
  Cl2 Cl 0.54995 0.95023 0.25005 1.00000
  Cl3 Cl 0.04977 0.74995 0.45005 1.00000
  Cl4 Cl 0.95023 0.25005 0.54995 1.00000
  Cl5 Cl 0.74995 0.45005 0.04977 1.00000
  Cl6 Cl 0.25005 0.54995 0.95023 1.00000
Get direct link