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Ce(Nd3Tm)2

Alexandria ALEX

Alex-ID: agm005641432 · Space group: Fmmm (#69)

Basic Information

Formula
Ce(Nd3Tm)2
Alex-ID
agm005641432
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
302.70
ų
Cell a
5.1403
Å
Cell b
8.1106
Å
Cell c
8.0751
Å
α angle
84.23
°
β angle
71.44
°
γ angle
71.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Nd3Tm)2
Ce
1.00 · 11.1%
Nd
6.00 · 66.7%
Tm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0512
eV/atom
Formation energy
0.0500
eV/atom
Corrected total energy
-43.0611
eV
Raw total energy
-43.0610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
16.9350
Total magnetisation
1.3011
μB

Additional Information

Prototype ID

AB2C6_1041_spg69

Decomposition

NdTm2 Ce Nd

Computed at

2023-07-06 17:19:44.622746

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: agm005641432).

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 agm005641432
data_agm005641432
_cell_length_a     5.14026
_cell_length_b     8.11062
_cell_length_c     8.07514
_cell_angle_alpha  84.22987
_cell_angle_beta   71.44127
_cell_angle_gamma  71.52540
_cell_volume       302.70366
_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 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.99806 0.17217 0.83171 1.00000
  Nd2 Nd 0.32979 0.17220 0.16822 1.00000
  Nd3 Nd 0.67021 0.82780 0.83178 1.00000
  Nd4 Nd 0.33762 0.82479 0.49998 1.00000
  Nd5 Nd 0.66238 0.17521 0.50002 1.00000
  Nd6 Nd 0.00194 0.82783 0.16829 1.00000
  Tm1 Tm 0.33404 0.49998 0.83193 1.00000
  Tm2 Tm 0.66596 0.50002 0.16807 1.00000
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