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Nd7Tm12Cd

Alexandria ALEX

Alex-ID: agm005805770 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Nd7Tm12Cd
Alex-ID
agm005805770
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
650.38
ų
Cell a
9.8169
Å
Cell b
7.5893
Å
Cell c
9.0784
Å
α angle
90.52
°
β angle
77.37
°
γ angle
80.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7Tm12Cd
Nd
7.00 · 35.0%
Tm
12.00 · 60.0%
Cd
1.00 · 5.0%

Energy & Stability

Energy above hull
0.1996
eV/atom
Formation energy
0.1654
eV/atom
Corrected total energy
-84.6804
eV
Raw total energy
-84.6804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.6551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_101_spg2

Decomposition

NdTm2 NdCd

Computed at

2023-07-15 17:56:29.802411

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: agm005805770).

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 agm005805770
data_agm005805770
_cell_length_a     9.81686
_cell_length_b     7.58930
_cell_length_c     9.07836
_cell_angle_alpha  90.52417
_cell_angle_beta   77.36884
_cell_angle_gamma  80.57500
_cell_volume       650.37744
_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 0.18297 0.62590 0.72736 1.00000
  Nd2 Nd 0.29481 0.26460 0.97814 1.00000
  Nd3 Nd 0.13867 0.87017 0.37020 1.00000
  Nd4 Nd 0.50000 0.50000 0.50000 1.00000
  Nd5 Nd 0.86133 0.12983 0.62980 1.00000
  Nd6 Nd 0.70519 0.73540 0.02186 1.00000
  Nd7 Nd 0.81703 0.37410 0.27264 1.00000
  Tm1 Tm 0.93828 0.37747 0.88450 1.00000
  Tm2 Tm 0.66403 0.16033 0.01748 1.00000
  Tm3 Tm 0.44595 0.03635 0.31516 1.00000
  Tm4 Tm 0.85755 0.64999 0.60198 1.00000
  Tm5 Tm 0.21330 0.08445 0.67871 1.00000
  Tm6 Tm 0.57873 0.48210 0.81485 1.00000
  Tm7 Tm 0.42127 0.51790 0.18515 1.00000
  Tm8 Tm 0.78670 0.91555 0.32129 1.00000
  Tm9 Tm 0.14245 0.35001 0.39802 1.00000
  Tm10 Tm 0.55405 0.96365 0.68484 1.00000
  Tm11 Tm 0.33597 0.83967 0.98252 1.00000
  Tm12 Tm 0.06172 0.62253 0.11550 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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