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CeNd6Tm

Alexandria ALEX

Alex-ID: agm005779602 · Space group: I4/mmm (#139)

Basic Information

Formula
CeNd6Tm
Alex-ID
agm005779602
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
272.11
ų
Cell a
6.0295
Å
Cell b
6.0295
Å
Cell c
8.6137
Å
α angle
69.52
°
β angle
69.52
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd6Tm
Ce
1.00 · 12.5%
Nd
6.00 · 75.0%
Tm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1438
eV/atom
Formation energy
0.1432
eV/atom
Corrected total energy
-37.8942
eV
Raw total energy
-37.8942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
20.3979
Total magnetisation
1.7536
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

NdTm2 Ce Nd

Computed at

2023-07-26 22:28:06.758402

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: agm005779602).

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 agm005779602
data_agm005779602
_cell_length_a     6.02955
_cell_length_b     6.02954
_cell_length_c     8.61373
_cell_angle_alpha  69.51527
_cell_angle_beta   69.51542
_cell_angle_gamma  90.00581
_cell_volume       272.11009
_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
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.74806 0.74790 0.50414 1.00000
  Nd2 Nd 0.61881 0.11886 0.76228 1.00000
  Nd3 Nd 0.11892 0.61885 0.76227 1.00000
  Nd4 Nd 0.38119 0.88114 0.23772 1.00000
  Nd5 Nd 0.25194 0.25210 0.49586 1.00000
  Nd6 Nd 0.88108 0.38115 0.23773 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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