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Nd9Sm4Tl11

Alexandria ALEX

Alex-ID: agm005740409 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Nd9Sm4Tl11
Alex-ID
agm005740409
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
715.80
ų
Cell a
3.6405
Å
Cell b
14.1329
Å
Cell c
14.1329
Å
α angle
100.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd9Sm4Tl11
Nd
9.00 · 37.5%
Sm
4.00 · 16.7%
Tl
11.00 · 45.8%

Energy & Stability

Energy above hull
0.0551
eV/atom
Formation energy
-0.3086
eV/atom
Corrected total energy
-95.2815
eV
Raw total energy
-95.2815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
23.9405
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B9C11_9_spg65

Decomposition

Sm5Tl3 Nd3SmTl4 Nd5Tl3

Computed at

2023-07-11 04:28:36.221038

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: agm005740409).

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 agm005740409
data_agm005740409
_cell_length_a     3.64054
_cell_length_b     14.13288
_cell_length_c     14.13288
_cell_angle_alpha  100.13960
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       715.79834
_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 0.62167 0.14247 1.00000
  Nd2 Nd 0.50000 0.37833 0.85753 1.00000
  Nd3 Nd 0.50000 0.14247 0.62167 1.00000
  Nd4 Nd 0.50000 0.85753 0.37833 1.00000
  Nd5 Nd 0.50000 0.79327 0.96980 1.00000
  Nd6 Nd 0.50000 0.20673 0.03020 1.00000
  Nd7 Nd 0.50000 0.96980 0.79327 1.00000
  Nd8 Nd 0.50000 0.03020 0.20673 1.00000
  Nd9 Nd 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.50000 0.56890 0.73662 1.00000
  Sm2 Sm 0.50000 0.43110 0.26338 1.00000
  Sm3 Sm 0.50000 0.73662 0.56890 1.00000
  Sm4 Sm 0.50000 0.26338 0.43110 1.00000
  Tl1 Tl 0.00000 0.58427 0.93284 1.00000
  Tl2 Tl 0.00000 0.41573 0.06716 1.00000
  Tl3 Tl 0.00000 0.93284 0.58427 1.00000
  Tl4 Tl 0.00000 0.06716 0.41573 1.00000
  Tl5 Tl 0.00000 0.63695 0.36305 1.00000
  Tl6 Tl 0.00000 0.36305 0.63695 1.00000
  Tl7 Tl 0.00000 0.82702 0.17298 1.00000
  Tl8 Tl 0.00000 0.17298 0.82702 1.00000
  Tl9 Tl 0.00000 0.00000 0.00000 1.00000
  Tl10 Tl 0.00000 0.76560 0.76560 1.00000
  Tl11 Tl 0.00000 0.23440 0.23440 1.00000
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