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CeNdSm2Ho5

Alexandria ALEX

Alex-ID: agm005177419 · Space group: I4/mcm (#140)

Basic Information

Formula
CeNdSm2Ho5
Alex-ID
agm005177419
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
580.50
ų
Cell a
8.6827
Å
Cell b
8.6827
Å
Cell c
9.8481
Å
α angle
116.16
°
β angle
116.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNdSm2Ho5
Ce
2.00 · 11.1%
Nd
2.00 · 11.1%
Sm
4.00 · 22.2%
Ho
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2764
eV/atom
Formation energy
0.2722
eV/atom
Corrected total energy
-81.1917
eV
Raw total energy
-81.1917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
29.2221
Total magnetisation
2.0343
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Nd3SmHo4 Nd(SmHo3)2 NdSm3Ho4 Ce

Computed at

2023-01-21 08:49:05.808140

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: agm005177419).

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 agm005177419
data_agm005177419
_cell_length_a     8.68268
_cell_length_b     8.68268
_cell_length_c     9.84810
_cell_angle_alpha  116.15685
_cell_angle_beta   116.15685
_cell_angle_gamma  90.00000
_cell_volume       580.49752
_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 0.25000 0.75000 0.50000 1.00000
  Ce2 Ce 0.75000 0.25000 0.50000 1.00000
  Nd1 Nd 0.25000 0.25000 0.50000 1.00000
  Nd2 Nd 0.75000 0.75000 0.50000 1.00000
  Sm1 Sm 0.11921 0.38079 0.00000 1.00000
  Sm2 Sm 0.61921 0.11921 0.00000 1.00000
  Sm3 Sm 0.38079 0.88079 1.00000 1.00000
  Sm4 Sm 0.88079 0.61921 0.00000 1.00000
  Ho1 Ho 0.93519 0.43519 0.27549 1.00000
  Ho2 Ho 0.65970 0.15970 0.72451 1.00000
  Ho3 Ho 0.06481 0.56481 0.72451 1.00000
  Ho4 Ho 0.15970 0.06481 0.72451 1.00000
  Ho5 Ho 0.56481 0.65970 0.72451 1.00000
  Ho6 Ho 0.84030 0.93519 0.27549 1.00000
  Ho7 Ho 0.43519 0.34030 0.27549 1.00000
  Ho8 Ho 0.34030 0.84030 0.27549 1.00000
  Ho9 Ho 0.50000 0.50000 0.00000 1.00000
  Ho10 Ho 0.00000 0.00000 0.00000 1.00000
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