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Sr2Nd2Tl7

Alexandria ALEX

Alex-ID: agm003324901 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Sr2Nd2Tl7
Alex-ID
agm003324901
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
411.83
ų
Cell a
8.0526
Å
Cell b
6.3827
Å
Cell c
8.0526
Å
α angle
90.00
°
β angle
95.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Nd2Tl7
Sr
2.00 · 18.2%
Nd
2.00 · 18.2%
Tl
7.00 · 63.6%

Energy & Stability

Energy above hull
0.3589
eV/atom
Formation energy
-0.0070
eV/atom
Corrected total energy
-29.5647
eV
Raw total energy
-29.5647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7079
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_435_spg65

Decomposition

Nd3Tl5 NdTl3 SrTl

Computed at

2022-01-26 17:19:12.187841

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: agm003324901).

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 agm003324901
data_agm003324901
_cell_length_a     8.05261
_cell_length_b     6.38267
_cell_length_c     8.05261
_cell_angle_alpha  90.00450
_cell_angle_beta   95.70465
_cell_angle_gamma  89.99550
_cell_volume       411.83180
_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 0.80735 0.50000 0.80735 1.00000
  Sr2 Sr 0.19265 0.50000 0.19265 1.00000
  Nd1 Nd 0.73091 0.99998 0.26909 1.00000
  Nd2 Nd 0.26909 0.00002 0.73091 1.00000
  Tl1 Tl 0.99979 0.25843 0.50034 1.00000
  Tl2 Tl 0.50034 0.74157 0.99979 1.00000
  Tl3 Tl 0.00021 0.74157 0.49966 1.00000
  Tl4 Tl 0.49966 0.25843 0.00021 1.00000
  Tl5 Tl 0.00000 0.00000 0.00000 1.00000
  Tl6 Tl 0.50023 0.73631 0.49977 1.00000
  Tl7 Tl 0.49977 0.26369 0.50023 1.00000
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