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Nd5YTl5

Alexandria ALEX

Alex-ID: agm003672864 · Space group: Immm (#71)

Basic Information

Formula
Nd5YTl5
Alex-ID
agm003672864
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
351.07
ų
Cell a
5.8430
Å
Cell b
9.5796
Å
Cell c
7.1942
Å
α angle
112.54
°
β angle
90.00
°
γ angle
107.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5YTl5
Nd
5.00 · 45.5%
Y
1.00 · 9.1%
Tl
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2068
eV/atom
Formation energy
-0.1646
eV/atom
Corrected total energy
-43.9666
eV
Raw total energy
-43.9666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
12.9755
Total magnetisation
0.4846
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

Nd2Y3Tl4 Nd5Tl3 NdTl

Computed at

2022-04-09 19:56:45.637834

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: agm003672864).

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 agm003672864
data_agm003672864
_cell_length_a     5.84300
_cell_length_b     9.57958
_cell_length_c     7.19416
_cell_angle_alpha  112.53757
_cell_angle_beta   90.00000
_cell_angle_gamma  107.75646
_cell_volume       351.06927
_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 0.68896 0.37791 0.18484 1.00000
  Nd2 Nd 0.63861 0.27721 0.63289 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.36139 0.72279 0.36711 1.00000
  Nd5 Nd 0.31104 0.62209 0.81516 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.83859 0.67718 0.06510 1.00000
  Tl2 Tl 0.83836 0.67673 0.61177 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.16164 0.32327 0.38823 1.00000
  Tl5 Tl 0.16141 0.32282 0.93490 1.00000
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