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Nd2YZn2

Alexandria ALEX

Alex-ID: agm003399042 · Space group: Cmcm (#63)

Basic Information

Formula
Nd2YZn2
Alex-ID
agm003399042
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
270.80
ų
Cell a
4.4101
Å
Cell b
4.5864
Å
Cell c
13.5947
Å
α angle
100.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2YZn2
Nd
4.00 · 40.0%
Y
2.00 · 20.0%
Zn
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1174
eV/atom
Formation energy
-0.1472
eV/atom
Corrected total energy
-38.6009
eV
Raw total energy
-38.6009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
12.8590
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C2_98_spg63

Decomposition

Nd2Zn YZn

Computed at

2022-02-12 03:39:46.170765

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: agm003399042).

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 agm003399042
data_agm003399042
_cell_length_a     4.41011
_cell_length_b     4.58638
_cell_length_c     13.59470
_cell_angle_alpha  99.99563
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       270.79865
_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 0.25000 0.94320 0.88941 1.00000
  Nd2 Nd 0.75000 0.05680 0.11059 1.00000
  Nd3 Nd 0.25000 0.26444 0.52773 1.00000
  Nd4 Nd 0.75000 0.73556 0.47227 1.00000
  Y1 Y 0.25000 0.63558 0.27032 1.00000
  Y2 Y 0.75000 0.36442 0.72968 1.00000
  Zn1 Zn 0.25000 0.83518 0.66717 1.00000
  Zn2 Zn 0.75000 0.16482 0.33283 1.00000
  Zn3 Zn 0.25000 0.52513 0.05013 1.00000
  Zn4 Zn 0.75000 0.47487 0.94987 1.00000
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