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Sr2NdTl3

Alexandria ALEX

Alex-ID: agm017238552 · Space group: Imma (#74)

Basic Information

Formula
Sr2NdTl3
Alex-ID
agm017238552
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
392.52
ų
Cell a
9.9047
Å
Cell b
9.9047
Å
Cell c
9.9047
Å
α angle
146.50
°
β angle
132.41
°
γ angle
59.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2NdTl3
Sr
4.00 · 33.3%
Nd
2.00 · 16.7%
Tl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-0.4060
eV/atom
Corrected total energy
-35.3730
eV
Raw total energy
-35.3730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0453
eV
DOS at Fermi level
6.4935
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2251_spg2

Decomposition

NdTl SrTl

Computed at

2025-04-15 09:54:07

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: agm017238552).

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 agm017238552
data_agm017238552
_cell_length_a     9.90465
_cell_length_b     9.90465
_cell_length_c     9.90465
_cell_angle_alpha  146.49529
_cell_angle_beta   132.40903
_cell_angle_gamma  59.45205
_cell_volume       392.52093
_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
  Sr1 Sr 0.91977 0.16977 0.75000 1.00000
  Sr2 Sr 0.23896 0.48896 0.75000 1.00000
  Sr3 Sr 0.08023 0.83023 0.25000 1.00000
  Sr4 Sr 0.76104 0.51104 0.25000 1.00000
  Nd1 Nd 0.59369 0.84369 0.75000 1.00000
  Nd2 Nd 0.40631 0.15631 0.25000 1.00000
  Tl1 Tl 0.64237 0.67055 0.97182 1.00000
  Tl2 Tl 0.80127 0.32945 0.47182 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Tl4 Tl 0.35763 0.32945 0.02818 1.00000
  Tl5 Tl 0.50000 0.00000 0.50000 1.00000
  Tl6 Tl 0.19873 0.67055 0.52818 1.00000
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