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Nd8Er3Tl

Alexandria ALEX

Alex-ID: agm006012004 · Space group: I-42m (#121)

Basic Information

Formula
Nd8Er3Tl
Alex-ID
agm006012004
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
442.49
ų
Cell a
8.4786
Å
Cell b
8.4786
Å
Cell c
8.4786
Å
α angle
93.30
°
β angle
118.11
°
γ angle
118.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Er3Tl
Nd
8.00 · 66.7%
Er
3.00 · 25.0%
Tl
1.00 · 8.3%

Energy & Stability

Energy above hull
0.5322
eV/atom
Formation energy
0.4606
eV/atom
Corrected total energy
-48.7066
eV
Raw total energy
-48.7066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
17.0454
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C8_331_spg121

Decomposition

NdEr2 Nd5Tl3 Nd

Computed at

2023-09-08 14:55:53.637110

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: agm006012004).

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 agm006012004
data_agm006012004
_cell_length_a     8.47861
_cell_length_b     8.47861
_cell_length_c     8.47861
_cell_angle_alpha  93.30411
_cell_angle_beta   118.11105
_cell_angle_gamma  118.11106
_cell_volume       442.49046
_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 0.51236 0.27842 0.27842 1.00000
  Nd2 Nd 0.48764 0.76606 0.76606 1.00000
  Nd3 Nd 0.00000 0.72158 0.23394 1.00000
  Nd4 Nd 0.00000 0.23394 0.72158 1.00000
  Nd5 Nd 0.25669 0.38273 0.38273 1.00000
  Nd6 Nd 0.74331 0.12604 0.12604 1.00000
  Nd7 Nd 1.00000 0.61727 0.87396 1.00000
  Nd8 Nd 1.00000 0.87396 0.61727 1.00000
  Er1 Er 0.50000 0.75000 0.25000 1.00000
  Er2 Er 0.50000 0.25000 0.75000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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