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Ce3Nd(TmSb3)2

Alexandria ALEX

Alex-ID: agm044654924 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Nd(TmSb3)2
Alex-ID
agm044654924
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
374.09
ų
Cell a
9.9519
Å
Cell b
9.9519
Å
Cell c
8.8990
Å
α angle
77.11
°
β angle
102.89
°
γ angle
154.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Nd(TmSb3)2
Ce
3.00 · 25.0%
Nd
1.00 · 8.3%
Tm
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-1.0702
eV/atom
Corrected total energy
-69.0941
eV
Raw total energy
-69.0941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
21.1671
Total magnetisation
2.3707
μB

Additional Information

Prototype ID

AB2C3D6_447_spg12

Decomposition

CeNdSb2 CeTmSb2

Computed at

2025-02-28 16:58:09

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: agm044654924).

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 agm044654924
data_agm044654924
_cell_length_a     9.95189
_cell_length_b     9.95189
_cell_length_c     8.89896
_cell_angle_alpha  77.11262
_cell_angle_beta   102.88738
_cell_angle_gamma  154.14960
_cell_volume       374.09340
_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
  Ce2 Ce 0.83430 0.16570 0.16951 1.00000
  Ce3 Ce 0.16570 0.83430 0.83049 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.16722 0.83278 0.33435 1.00000
  Tm2 Tm 0.83278 0.16722 0.66565 1.00000
  Sb1 Sb 0.33059 0.66941 0.42229 1.00000
  Sb2 Sb 0.33287 0.66713 0.91061 1.00000
  Sb3 Sb 0.66941 0.33059 0.57771 1.00000
  Sb4 Sb 0.99708 0.00292 0.75092 1.00000
  Sb5 Sb 0.00292 0.99708 0.24908 1.00000
  Sb6 Sb 0.66713 0.33287 0.08939 1.00000
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