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Nd2Dy5Tl2

Alexandria ALEX

Alex-ID: agm009653077 · Space group: P-1 (#2)

Basic Information

Formula
Nd2Dy5Tl2
Alex-ID
agm009653077
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
279.67
ų
Cell a
6.3798
Å
Cell b
6.4283
Å
Cell c
6.9965
Å
α angle
89.94
°
β angle
79.84
°
γ angle
82.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy5Tl2
Nd
2.00 · 22.2%
Dy
5.00 · 55.6%
Tl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0675
eV/atom
Formation energy
-0.1167
eV/atom
Corrected total energy
-38.3464
eV
Raw total energy
-38.3464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5974
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1099_spg2

Decomposition

Dy9Tl4 NdDy8 Nd5Tl3

Computed at

2024-03-17 16:36:18.936387

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: agm009653077).

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 agm009653077
data_agm009653077
_cell_length_a     6.37976
_cell_length_b     6.42833
_cell_length_c     6.99646
_cell_angle_alpha  89.93932
_cell_angle_beta   79.84050
_cell_angle_gamma  82.09102
_cell_volume       279.66845
_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 0.72473 0.37299 0.35940 1.00000
  Nd2 Nd 0.27527 0.62701 0.64060 1.00000
  Dy1 Dy 0.45552 0.92378 0.23437 1.00000
  Dy2 Dy 0.54448 0.07622 0.76563 1.00000
  Dy3 Dy 0.23451 0.46039 0.13008 1.00000
  Dy4 Dy 0.76549 0.53961 0.86992 1.00000
  Dy5 Dy 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.88133 0.82161 0.42434 1.00000
  Tl2 Tl 0.11867 0.17839 0.57566 1.00000
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