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CeSm4Tm3

Alexandria ALEX

Alex-ID: agm006037331 · Space group: C2/m (#12)

Basic Information

Formula
CeSm4Tm3
Alex-ID
agm006037331
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.50
ų
Cell a
3.4183
Å
Cell b
6.7721
Å
Cell c
11.8835
Å
α angle
73.29
°
β angle
98.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm4Tm3
Tm
3.00 · 37.5%
Sm
4.00 · 50.0%
Ce
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2025
eV/atom
Formation energy
0.2001
eV/atom
Corrected total energy
-36.6419
eV
Raw total energy
-36.6419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
16.2701
Total magnetisation
1.0267
μB

Additional Information

Prototype ID

AB3C4_346_spg71

Decomposition

SmTm2 Ce Sm

Computed at

2023-09-21 18:38:17.484335

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: agm006037331).

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 agm006037331
data_agm006037331
_cell_length_a     3.41832
_cell_length_b     6.77212
_cell_length_c     11.88350
_cell_angle_alpha  73.29466
_cell_angle_beta   98.26844
_cell_angle_gamma  89.99784
_cell_volume       260.49718
_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
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  Tm2 Tm 0.12321 0.63557 0.24641 1.00000
  Tm3 Tm 0.87679 0.36443 0.75359 1.00000
  Sm1 Sm 0.74076 0.75412 0.48151 1.00000
  Sm2 Sm 0.25924 0.24588 0.51849 1.00000
  Sm3 Sm 0.12297 0.12168 0.24595 1.00000
  Sm4 Sm 0.87703 0.87832 0.75405 1.00000
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
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