Navigation

HEAS Data Platform · Materials Science Database

Nd3Y6Tl

Alexandria ALEX

Alex-ID: agm005995386 · Space group: P2_1/m (#11)

Basic Information

Formula
Nd3Y6Tl
Alex-ID
agm005995386
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
650.48
ų
Cell a
3.5909
Å
Cell b
11.5458
Å
Cell c
15.6981
Å
α angle
88.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Y6Tl
Nd
6.00 · 30.0%
Y
12.00 · 60.0%
Tl
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0896
eV/atom
Formation energy
-0.0105
eV/atom
Corrected total energy
-111.1329
eV
Raw total energy
-111.1329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0238
eV
DOS at Fermi level
32.6406
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

AB3C6_1135_spg11

Decomposition

NdY2 Y5Tl3 Nd

Computed at

2023-09-23 23:04:11

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: agm005995386).

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 agm005995386
data_agm005995386
_cell_length_a     3.59093
_cell_length_b     11.54582
_cell_length_c     15.69809
_cell_angle_alpha  88.06831
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       650.47645
_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 0.25000 0.12026 0.64508 1.00000
  Nd2 Nd 0.75000 0.87974 0.35492 1.00000
  Nd3 Nd 0.25000 0.38358 0.34131 1.00000
  Nd4 Nd 0.75000 0.61642 0.65869 1.00000
  Nd5 Nd 0.25000 0.10362 0.84266 1.00000
  Nd6 Nd 0.75000 0.89638 0.15734 1.00000
  Y1 Y 0.25000 0.38747 0.55969 1.00000
  Y2 Y 0.75000 0.61253 0.44031 1.00000
  Y3 Y 0.25000 0.87076 0.96989 1.00000
  Y4 Y 0.75000 0.12924 0.03011 1.00000
  Y5 Y 0.25000 0.85465 0.55349 1.00000
  Y6 Y 0.75000 0.14535 0.44651 1.00000
  Y7 Y 0.25000 0.64373 0.23129 1.00000
  Y8 Y 0.75000 0.35627 0.76871 1.00000
  Y9 Y 0.25000 0.60843 0.86095 1.00000
  Y10 Y 0.75000 0.39157 0.13905 1.00000
  Y11 Y 0.25000 0.13405 0.24014 1.00000
  Y12 Y 0.75000 0.86595 0.75986 1.00000
  Tl1 Tl 0.25000 0.35285 0.95240 1.00000
  Tl2 Tl 0.75000 0.64715 0.04760 1.00000
Get direct link