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CeNd12Tm5

Alexandria ALEX

Alex-ID: agm006069476 · Space group: Cmmm (#65)

Basic Information

Formula
CeNd12Tm5
Alex-ID
agm006069476
Elements
3
Sites
18
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
605.38
ų
Cell a
15.3439
Å
Cell b
10.8610
Å
Cell c
5.1320
Å
α angle
90.00
°
β angle
90.00
°
γ angle
45.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd12Tm5
Ce
1.00 · 5.6%
Nd
12.00 · 66.7%
Tm
5.00 · 27.8%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
0.0401
eV/atom
Corrected total energy
-84.8379
eV
Raw total energy
-84.8379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
31.5323
Total magnetisation
1.4091
μB

Additional Information

Prototype ID

AB5C12_39_spg65

Decomposition

NdTm2 Ce Nd

Computed at

2023-08-10 13:27:33.613819

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: agm006069476).

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 agm006069476
data_agm006069476
_cell_length_a     15.34391
_cell_length_b     10.86105
_cell_length_c     5.13196
_cell_angle_alpha  89.99964
_cell_angle_beta   89.99949
_cell_angle_gamma  45.05939
_cell_volume       605.37722
_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 0.00000 0.00000 1.00000
  Nd1 Nd 0.83686 0.00000 0.49992 1.00000
  Nd2 Nd 0.16315 0.00000 0.50008 1.00000
  Nd3 Nd 0.66384 0.00000 0.99991 1.00000
  Nd4 Nd 0.33617 0.00000 0.00009 1.00000
  Nd5 Nd 0.33056 0.66746 0.00005 1.00000
  Nd6 Nd 0.00200 0.66746 0.99995 1.00000
  Nd7 Nd 0.99801 0.33255 0.00005 1.00000
  Nd8 Nd 0.66945 0.33255 0.99995 1.00000
  Nd9 Nd 0.49805 0.33229 0.49996 1.00000
  Nd10 Nd 0.83034 0.66771 0.49996 1.00000
  Nd11 Nd 0.16967 0.33229 0.50004 1.00000
  Nd12 Nd 0.50196 0.66771 0.50004 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.16608 0.66784 0.50000 1.00000
  Tm3 Tm 0.83392 0.33217 0.50000 1.00000
  Tm4 Tm 0.66699 0.66604 0.00000 1.00000
  Tm5 Tm 0.33302 0.33397 1.00000 1.00000
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