Navigation

HEAS Data Platform · Materials Science Database

Nd2ErTl3

Alexandria ALEX

Alex-ID: agm034196674 · Space group: P-3m1 (#164)

Basic Information

Formula
Nd2ErTl3
Alex-ID
agm034196674
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
173.08
ų
Cell a
5.4609
Å
Cell b
5.4609
Å
Cell c
6.7018
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2ErTl3
Nd
2.00 · 33.3%
Er
1.00 · 16.7%
Tl
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-0.3586
eV/atom
Corrected total energy
-23.3583
eV
Raw total energy
-23.3583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0619
eV
DOS at Fermi level
4.8029
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_76_spg164

Decomposition

Nd2Er3Tl4 Nd3ErTl4 Nd3Tl5

Computed at

2025-04-15 06:59:00

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: agm034196674).

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 agm034196674
data_agm034196674
_cell_length_a     5.46090
_cell_length_b     5.46090
_cell_length_c     6.70183
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       173.08244
_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 0.66667 0.33333 0.32352 1.00000
  Nd2 Nd 0.33333 0.66667 0.67648 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Tl2 Tl 0.66667 0.33333 0.83135 1.00000
  Tl3 Tl 0.33333 0.66667 0.16865 1.00000
Get direct link