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Nd(ErTl)5

Alexandria ALEX

Alex-ID: agm003673963 · Space group: C2/m (#12)

Basic Information

Formula
Nd(ErTl)5
Alex-ID
agm003673963
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
334.77
ų
Cell a
5.9705
Å
Cell b
8.4588
Å
Cell c
7.1737
Å
α angle
98.45
°
β angle
90.00
°
γ angle
110.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(ErTl)5
Nd
1.00 · 9.1%
Er
5.00 · 45.5%
Tl
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2603
eV/atom
Formation energy
-0.0776
eV/atom
Corrected total energy
-40.2721
eV
Raw total energy
-40.2721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3673
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_41_spg12

Decomposition

Nd2Er3Tl4 Nd3Tl5 Er5Tl4

Computed at

2022-04-09 15:47:13.001135

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: agm003673963).

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 agm003673963
data_agm003673963
_cell_length_a     5.97050
_cell_length_b     8.45875
_cell_length_c     7.17374
_cell_angle_alpha  98.45355
_cell_angle_beta   90.00000
_cell_angle_gamma  110.66592
_cell_volume       334.77288
_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 0.00000 1.00000
  Er1 Er 0.63171 0.26341 0.40196 1.00000
  Er2 Er 0.67773 0.35546 0.91047 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.32227 0.64454 0.08953 1.00000
  Er5 Er 0.36829 0.73659 0.59804 1.00000
  Tl1 Tl 0.82314 0.64627 0.26002 1.00000
  Tl2 Tl 0.82754 0.65509 0.69924 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.17246 0.34491 0.30076 1.00000
  Tl5 Tl 0.17686 0.35373 0.73998 1.00000
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