Navigation

HEAS Data Platform · Materials Science Database

Nd8ErTl2

Alexandria ALEX

Alex-ID: agm003516640 · Space group: C2/m (#12)

Basic Information

Formula
Nd8ErTl2
Alex-ID
agm003516640
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
372.99
ų
Cell a
5.8394
Å
Cell b
9.0309
Å
Cell c
9.0309
Å
α angle
119.85
°
β angle
102.43
°
γ angle
102.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8ErTl2
Nd
8.00 · 72.7%
Er
1.00 · 9.1%
Tl
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1267
eV/atom
Formation energy
-0.0267
eV/atom
Corrected total energy
-47.7681
eV
Raw total energy
-47.7681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8866
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C8_279_spg12

Decomposition

NdEr2 Nd5Tl3 Nd

Computed at

2022-03-16 01:19:17.307412

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: agm003516640).

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 agm003516640
data_agm003516640
_cell_length_a     5.83939
_cell_length_b     9.03086
_cell_length_c     9.03086
_cell_angle_alpha  119.85319
_cell_angle_beta   102.43103
_cell_angle_gamma  102.43103
_cell_volume       372.99215
_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 0.88408 0.90658 0.68211 1.00000
  Nd2 Nd 0.88408 0.68211 0.90658 1.00000
  Nd3 Nd 0.29548 0.59705 0.59705 1.00000
  Nd4 Nd 0.50000 0.78128 0.21872 1.00000
  Nd5 Nd 0.50000 0.21872 0.78128 1.00000
  Nd6 Nd 0.70452 0.40295 0.40295 1.00000
  Nd7 Nd 0.11592 0.31789 0.09342 1.00000
  Nd8 Nd 0.11592 0.09342 0.31789 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.30569 0.69431 1.00000
  Tl2 Tl 0.00000 0.69431 0.30569 1.00000
Get direct link