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Nd7(TlSn)2

Alexandria ALEX

Alex-ID: agm003320344 · Space group: Cmmm (#65)

Basic Information

Formula
Nd7(TlSn)2
Alex-ID
agm003320344
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
380.64
ų
Cell a
7.1250
Å
Cell b
7.8760
Å
Cell c
7.1250
Å
α angle
90.00
°
β angle
107.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7(TlSn)2
Nd
7.00 · 63.6%
Tl
2.00 · 18.2%
Sn
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2752
eV/atom
Formation energy
-0.2117
eV/atom
Corrected total energy
-48.4730
eV
Raw total energy
-48.4730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6631
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C7_243_spg65

Decomposition

Nd5Tl3 Nd5Sn3 Nd

Computed at

2022-01-26 15:58:17.583497

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: agm003320344).

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 agm003320344
data_agm003320344
_cell_length_a     7.12499
_cell_length_b     7.87604
_cell_length_c     7.12499
_cell_angle_alpha  90.00325
_cell_angle_beta   107.82333
_cell_angle_gamma  89.99675
_cell_volume       380.64068
_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 0.99979 0.28644 0.50034 1.00000
  Nd2 Nd 0.50034 0.71356 0.99979 1.00000
  Nd3 Nd 0.00021 0.71356 0.49966 1.00000
  Nd4 Nd 0.49966 0.28644 0.00021 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Nd6 Nd 0.50022 0.73578 0.49978 1.00000
  Nd7 Nd 0.49978 0.26422 0.50022 1.00000
  Tl1 Tl 0.82411 0.50000 0.82411 1.00000
  Tl2 Tl 0.17589 0.50000 0.17589 1.00000
  Sn1 Sn 0.71191 0.99998 0.28809 1.00000
  Sn2 Sn 0.28809 0.00002 0.71191 1.00000
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