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Nd7Er12Tl

Alexandria ALEX

Alex-ID: agm005807760 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Nd7Er12Tl
Alex-ID
agm005807760
Elements
3
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
641.07
ų
Cell a
8.7284
Å
Cell b
8.7284
Å
Cell c
8.7284
Å
α angle
98.42
°
β angle
98.42
°
γ angle
98.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7Er12Tl
Nd
7.00 · 35.0%
Er
12.00 · 60.0%
Tl
1.00 · 5.0%

Energy & Stability

Energy above hull
0.1140
eV/atom
Formation energy
0.0683
eV/atom
Corrected total energy
-89.1602
eV
Raw total energy
-89.1602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.0752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_26_spg166

Decomposition

NdEr2 Nd2Er7 Nd5Tl3

Computed at

2023-07-23 07:41:19.495896

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: agm005807760).

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 agm005807760
data_agm005807760
_cell_length_a     8.72842
_cell_length_b     8.72842
_cell_length_c     8.72842
_cell_angle_alpha  98.41989
_cell_angle_beta   98.41989
_cell_angle_gamma  98.41989
_cell_volume       641.07357
_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 0.58852 0.86341 0.86295 1.00000
  Nd2 Nd 0.13705 0.41148 0.13659 1.00000
  Nd3 Nd 0.13659 0.13705 0.41148 1.00000
  Nd4 Nd 0.50000 0.50000 0.50000 1.00000
  Nd5 Nd 0.86341 0.86295 0.58852 1.00000
  Nd6 Nd 0.86295 0.58852 0.86341 1.00000
  Nd7 Nd 0.41148 0.13659 0.13705 1.00000
  Er1 Er 0.25692 0.00018 0.74300 1.00000
  Er2 Er 0.25700 0.74308 0.99982 1.00000
  Er3 Er 0.16191 0.60025 0.60063 1.00000
  Er4 Er 0.39937 0.83809 0.39975 1.00000
  Er5 Er 0.99982 0.25700 0.74308 1.00000
  Er6 Er 0.39975 0.39937 0.83809 1.00000
  Er7 Er 0.60025 0.60063 0.16191 1.00000
  Er8 Er 0.00018 0.74300 0.25692 1.00000
  Er9 Er 0.60063 0.16191 0.60025 1.00000
  Er10 Er 0.83809 0.39975 0.39937 1.00000
  Er11 Er 0.74300 0.25692 0.00018 1.00000
  Er12 Er 0.74308 0.99982 0.25700 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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