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Nd5TmZn6

Alexandria ALEX

Alex-ID: agm063341289 · Space group: Immm (#71)

Basic Information

Formula
Nd5TmZn6
Alex-ID
agm063341289
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
293.43
ų
Cell a
8.9691
Å
Cell b
8.9691
Å
Cell c
8.9691
Å
α angle
146.49
°
β angle
131.98
°
γ angle
59.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5TmZn6
Nd
5.00 · 41.7%
Tm
1.00 · 8.3%
Zn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3063
eV/atom
Corrected total energy
-39.6779
eV
Raw total energy
-39.6779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
12.8129
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Nd5TmZn6

Computed at

2024-12-20 19:08:14

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: agm063341289).

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 agm063341289
data_agm063341289
_cell_length_a     8.96910
_cell_length_b     8.96910
_cell_length_c     8.96910
_cell_angle_alpha  146.48991
_cell_angle_beta   131.98342
_cell_angle_gamma  59.82093
_cell_volume       293.42590
_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 0.33188 0.83188 0.50000 1.00000
  Nd2 Nd 0.16609 0.16609 0.00000 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Nd4 Nd 0.83391 0.83391 0.00000 1.00000
  Nd5 Nd 0.66812 0.16812 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.90360 0.66157 0.24203 1.00000
  Zn2 Zn 0.41953 0.66157 0.75797 1.00000
  Zn3 Zn 0.73419 0.00000 0.73419 1.00000
  Zn4 Zn 0.26581 0.00000 0.26581 1.00000
  Zn5 Zn 0.58047 0.33843 0.24203 1.00000
  Zn6 Zn 0.09640 0.33843 0.75797 1.00000
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