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CeNd5Tm

Alexandria ALEX

Alex-ID: agm005807725 · Space group: P-1 (#2)

Basic Information

Formula
CeNd5Tm
Alex-ID
agm005807725
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
240.91
ų
Cell a
6.6553
Å
Cell b
9.6365
Å
Cell c
10.1588
Å
α angle
39.05
°
β angle
65.70
°
γ angle
40.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd5Tm
Ce
1.00 · 14.3%
Nd
5.00 · 71.4%
Tm
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1953
eV/atom
Formation energy
0.1945
eV/atom
Corrected total energy
-32.9056
eV
Raw total energy
-32.9056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
14.9097
Total magnetisation
1.0777
μB

Additional Information

Prototype ID

ABC5_831_spg2

Decomposition

NdTm2 Ce Nd

Computed at

2023-07-14 03:45:29.903570

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: agm005807725).

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 agm005807725
data_agm005807725
_cell_length_a     6.65527
_cell_length_b     9.63652
_cell_length_c     10.15884
_cell_angle_alpha  39.05262
_cell_angle_beta   65.70247
_cell_angle_gamma  40.63523
_cell_volume       240.90708
_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 0.50000 1.00000
  Nd1 Nd 0.81139 0.31096 0.18736 1.00000
  Nd2 Nd 0.34888 0.15503 0.57620 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Nd4 Nd 0.65112 0.84497 0.42380 1.00000
  Nd5 Nd 0.18861 0.68904 0.81264 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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