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NdTlZn

Alexandria ALEX

Alex-ID: agm069108896 · Space group: Imm2 (#44)

Basic Information

Formula
NdTlZn
Alex-ID
agm069108896
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
151.51
ų
Cell a
6.1283
Å
Cell b
6.1283
Å
Cell c
6.1283
Å
α angle
134.04
°
β angle
103.86
°
γ angle
93.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTlZn
Nd
2.00 · 33.3%
Tl
2.00 · 33.3%
Zn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
-0.3372
eV/atom
Corrected total energy
-18.8571
eV
Raw total energy
-18.8571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0980
eV
DOS at Fermi level
2.2976
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

NdTlZn

Computed at

2025-04-16 19:01:39

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: agm069108896).

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 agm069108896
data_agm069108896
_cell_length_a     6.12832
_cell_length_b     6.12832
_cell_length_c     6.12832
_cell_angle_alpha  134.03992
_cell_angle_beta   103.85925
_cell_angle_gamma  93.74425
_cell_volume       151.51287
_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 0.42866 0.42866 0.00000 1.00000
  Nd2 Nd 0.92357 0.42357 0.50000 1.00000
  Tl1 Tl 0.86374 0.09404 0.76969 1.00000
  Tl2 Tl 0.32435 0.09404 0.23031 1.00000
  Zn1 Zn 0.95033 0.75627 0.19407 1.00000
  Zn2 Zn 0.56220 0.75627 0.80593 1.00000
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