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Nd(SmZn2)2

Alexandria ALEX

Alex-ID: agm040550085 · Space group: Immm (#71)

Basic Information

Formula
Nd(SmZn2)2
Alex-ID
agm040550085
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
162.85
ų
Cell a
10.3153
Å
Cell b
10.3153
Å
Cell c
3.5962
Å
α angle
80.09
°
β angle
99.91
°
γ angle
154.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(SmZn2)2
Nd
1.00 · 14.3%
Sm
2.00 · 28.6%
Zn
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-0.2976
eV/atom
Corrected total energy
-21.4159
eV
Raw total energy
-21.4159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4187
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_169_spg71

Decomposition

NdSm5Zn6 Nd2SmZn3 SmZn2

Computed at

2025-06-06 10:26:12

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: agm040550085).

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 agm040550085
data_agm040550085
_cell_length_a     10.31533
_cell_length_b     10.31533
_cell_length_c     3.59622
_cell_angle_alpha  80.09189
_cell_angle_beta   99.90811
_cell_angle_gamma  154.38270
_cell_volume       162.84973
_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 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.19291 0.80709 0.69174 1.00000
  Sm2 Sm 0.80709 0.19291 0.30826 1.00000
  Zn1 Zn 0.36171 0.63829 0.86304 1.00000
  Zn2 Zn 0.63829 0.36171 0.13696 1.00000
  Zn3 Zn 0.93349 0.06651 0.93449 1.00000
  Zn4 Zn 0.06651 0.93349 0.06551 1.00000
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