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Nd6Tm2Cd

Alexandria ALEX

Alex-ID: agm005679727 · Space group: P-1 (#2)

Basic Information

Formula
Nd6Tm2Cd
Alex-ID
agm005679727
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
590.23
ų
Cell a
6.6849
Å
Cell b
6.5765
Å
Cell c
16.1075
Å
α angle
107.57
°
β angle
87.45
°
γ angle
118.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Tm2Cd
Nd
12.00 · 66.7%
Tm
4.00 · 22.2%
Cd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-0.0249
eV/atom
Corrected total energy
-77.4494
eV
Raw total energy
-77.4493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
23.7849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2006_spg2

Decomposition

NdTm2 Nd NdCd

Computed at

2023-07-06 23:37:08.178794

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: agm005679727).

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 agm005679727
data_agm005679727
_cell_length_a     6.68494
_cell_length_b     6.57653
_cell_length_c     16.10747
_cell_angle_alpha  107.56763
_cell_angle_beta   87.44561
_cell_angle_gamma  118.31368
_cell_volume       590.23446
_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 0.17206 0.42506 0.42038 1.00000
  Nd2 Nd 0.74191 0.76264 0.02107 1.00000
  Nd3 Nd 0.82794 0.57494 0.57962 1.00000
  Nd4 Nd 0.25809 0.23736 0.97893 1.00000
  Nd5 Nd 0.15128 0.62540 0.90319 1.00000
  Nd6 Nd 0.29031 0.08265 0.53232 1.00000
  Nd7 Nd 0.84872 0.37460 0.09681 1.00000
  Nd8 Nd 0.70969 0.91735 0.46768 1.00000
  Nd9 Nd 0.30875 0.97684 0.13393 1.00000
  Nd10 Nd 0.02851 0.78988 0.30954 1.00000
  Nd11 Nd 0.69125 0.02316 0.86607 1.00000
  Nd12 Nd 0.97149 0.21012 0.69046 1.00000
  Tm1 Tm 0.59956 0.25923 0.34703 1.00000
  Tm2 Tm 0.44859 0.60842 0.22496 1.00000
  Tm3 Tm 0.40044 0.74077 0.65297 1.00000
  Tm4 Tm 0.55141 0.39158 0.77504 1.00000
  Cd1 Cd 0.91569 0.12143 0.22298 1.00000
  Cd2 Cd 0.08431 0.87857 0.77702 1.00000
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