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Nd4ZnTc

Alexandria ALEX

Alex-ID: agm005807964 · Space group: C2/c (#15)

Basic Information

Formula
Nd4ZnTc
Alex-ID
agm005807964
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
346.44
ų
Cell a
6.4407
Å
Cell b
7.7934
Å
Cell c
7.7934
Å
α angle
112.45
°
β angle
99.15
°
γ angle
99.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4ZnTc
Nd
8.00 · 66.7%
Zn
2.00 · 16.7%
Tc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-0.0853
eV/atom
Corrected total energy
-62.4913
eV
Raw total energy
-62.4913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
12.8330
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Nd2Zn Nd Tc

Computed at

2023-07-31 17:23:08.421132

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: agm005807964).

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 agm005807964
data_agm005807964
_cell_length_a     6.44071
_cell_length_b     7.79342
_cell_length_c     7.79343
_cell_angle_alpha  112.45255
_cell_angle_beta   99.14751
_cell_angle_gamma  99.14746
_cell_volume       346.43996
_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 0.90740 0.62849 0.78691 1.00000
  Nd2 Nd 0.04015 0.93494 0.27884 1.00000
  Nd3 Nd 0.59260 0.21309 0.37151 1.00000
  Nd4 Nd 0.45985 0.72116 0.06506 1.00000
  Nd5 Nd 0.54015 0.27884 0.93494 1.00000
  Nd6 Nd 0.40740 0.78691 0.62849 1.00000
  Nd7 Nd 0.95985 0.06506 0.72116 1.00000
  Nd8 Nd 0.09260 0.37151 0.21309 1.00000
  Zn1 Zn 0.75000 0.62459 0.37541 1.00000
  Zn2 Zn 0.25000 0.37541 0.62459 1.00000
  Tc1 Tc 0.25000 0.99961 0.00039 1.00000
  Tc2 Tc 0.75000 0.00039 0.99961 1.00000
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