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NdEr2(ScTl)2

Alexandria ALEX

Alex-ID: agm025596102 · Space group: R-3m (#166)

Basic Information

Formula
NdEr2(ScTl)2
Alex-ID
agm025596102
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
193.25
ų
Cell a
5.2875
Å
Cell b
5.2875
Å
Cell c
8.5452
Å
α angle
72.04
°
β angle
107.96
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdEr2(ScTl)2
Nd
1.00 · 14.3%
Er
2.00 · 28.6%
Sc
2.00 · 28.6%
Tl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-0.2237
eV/atom
Corrected total energy
-32.8598
eV
Raw total energy
-32.8598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8983
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Er3Sc2Tl3 NdScTl Sc Er

Computed at

2025-06-27 08:10:43

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: agm025596102).

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 agm025596102
data_agm025596102
_cell_length_a     5.28746
_cell_length_b     5.28746
_cell_length_c     8.54525
_cell_angle_alpha  72.04258
_cell_angle_beta   107.95742
_cell_angle_gamma  120.04977
_cell_volume       193.25002
_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 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.42987 0.57013 0.78954 1.00000
  Er2 Er 0.57013 0.42987 0.21046 1.00000
  Sc1 Sc 0.84340 0.15660 0.03014 1.00000
  Sc2 Sc 0.15660 0.84340 0.96986 1.00000
  Tl1 Tl 0.27982 0.72018 0.33944 1.00000
  Tl2 Tl 0.72018 0.27982 0.66056 1.00000
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