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Nd2EuZn3

Alexandria ALEX

Alex-ID: agm093774539 · Space group: P-3m1 (#164)

Basic Information

Formula
Nd2EuZn3
Alex-ID
agm093774539
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
152.18
ų
Cell a
5.2335
Å
Cell b
5.2335
Å
Cell c
6.4156
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2EuZn3
Nd
2.00 · 33.3%
Eu
1.00 · 16.7%
Zn
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-0.2856
eV/atom
Corrected total energy
-25.3677
eV
Raw total energy
-25.3677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1517
Total magnetisation
7.5452
μB

Additional Information

Prototype ID

AB2C3_5276_spg1

Decomposition

NdEuZn2 NdZn

Computed at

2025-04-14 00:51:29

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: agm093774539).

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 agm093774539
data_agm093774539
_cell_length_a     5.23352
_cell_length_b     5.23352
_cell_length_c     6.41564
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       152.17999
_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 0.33333 0.66667 0.82574 1.00000
  Nd2 Nd 0.66667 0.33333 0.17426 1.00000
  Eu1 Eu 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.33333 0.66667 0.32466 1.00000
  Zn2 Zn 0.66667 0.33333 0.67534 1.00000
  Zn3 Zn 0.00000 0.00000 0.00000 1.00000
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