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Nd12Tl5Rh2

Alexandria ALEX

Alex-ID: agm003371333 · Space group: C2/m (#12)

Basic Information

Formula
Nd12Tl5Rh2
Alex-ID
agm003371333
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
668.85
ų
Cell a
7.9593
Å
Cell b
9.5974
Å
Cell c
10.0244
Å
α angle
104.79
°
β angle
90.00
°
γ angle
114.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd12Tl5Rh2
Nd
12.00 · 63.2%
Tl
5.00 · 26.3%
Rh
2.00 · 10.5%

Energy & Stability

Energy above hull
0.2121
eV/atom
Formation energy
-0.1900
eV/atom
Corrected total energy
-87.4121
eV
Raw total energy
-87.4121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.9297
Total magnetisation
0.0033
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

Nd5Tl2Rh Nd4TlRh Nd5Tl3

Computed at

2022-02-07 13:41:20.133854

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: agm003371333).

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 agm003371333
data_agm003371333
_cell_length_a     7.95929
_cell_length_b     9.59745
_cell_length_c     10.02438
_cell_angle_alpha  104.78551
_cell_angle_beta   90.00000
_cell_angle_gamma  114.49768
_cell_volume       668.85231
_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 0.98546 0.97092 0.17569 1.00000
  Nd2 Nd 0.10139 0.67407 0.90736 1.00000
  Nd3 Nd 0.57269 0.67407 0.90736 1.00000
  Nd4 Nd 0.09579 0.69901 0.42440 1.00000
  Nd5 Nd 0.60323 0.69901 0.42440 1.00000
  Nd6 Nd 0.49953 0.99906 0.76508 1.00000
  Nd7 Nd 0.50047 0.00094 0.23492 1.00000
  Nd8 Nd 0.90421 0.30099 0.57560 1.00000
  Nd9 Nd 0.39677 0.30099 0.57560 1.00000
  Nd10 Nd 0.89861 0.32593 0.09264 1.00000
  Nd11 Nd 0.42731 0.32593 0.09264 1.00000
  Nd12 Nd 0.01454 0.02908 0.82431 1.00000
  Tl1 Tl 0.30296 0.60591 0.63297 1.00000
  Tl2 Tl 0.30769 0.61537 0.15937 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.69231 0.38463 0.84063 1.00000
  Tl5 Tl 0.69704 0.39409 0.36703 1.00000
  Rh1 Rh 0.71585 0.00000 0.00000 1.00000
  Rh2 Rh 0.28415 1.00000 0.00000 1.00000
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