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Nd3ScTl2

Alexandria ALEX

Alex-ID: agm005751007 · Space group: Immm (#71)

Basic Information

Formula
Nd3ScTl2
Alex-ID
agm005751007
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
185.22
ų
Cell a
9.0725
Å
Cell b
9.0725
Å
Cell c
9.0725
Å
α angle
150.39
°
β angle
149.78
°
γ angle
42.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3ScTl2
Nd
3.00 · 50.0%
Sc
1.00 · 16.7%
Tl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
-0.2411
eV/atom
Corrected total energy
-26.8279
eV
Raw total energy
-26.8279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0282
eV
DOS at Fermi level
6.5734
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_386_spg107

Decomposition

NdScTl Nd5Tl3 Nd

Computed at

2023-09-03 05:01:17.763219

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: agm005751007).

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 agm005751007
data_agm005751007
_cell_length_a     9.07250
_cell_length_b     9.07250
_cell_length_c     9.07250
_cell_angle_alpha  150.39483
_cell_angle_beta   149.77859
_cell_angle_gamma  42.81625
_cell_volume       185.21723
_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 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.32446 0.82446 0.50000 1.00000
  Nd3 Nd 0.67554 0.17554 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.86644 0.36644 0.50000 1.00000
  Tl2 Tl 0.13356 0.63356 0.50000 1.00000
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