Navigation

HEAS Data Platform · Materials Science Database

Ce(Sm4Tm)2

Alexandria ALEX

Alex-ID: agm005993570 · Space group: Immm (#71)

Basic Information

Formula
Ce(Sm4Tm)2
Alex-ID
agm005993570
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
365.05
ų
Cell a
5.6291
Å
Cell b
8.1582
Å
Cell c
9.3674
Å
α angle
115.81
°
β angle
107.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Sm4Tm)2
Ce
1.00 · 9.1%
Sm
8.00 · 72.7%
Tm
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1262
eV/atom
Formation energy
0.1250
eV/atom
Corrected total energy
-51.2900
eV
Raw total energy
-51.2900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
19.4430
Total magnetisation
1.2988
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

SmTm2 Ce Sm

Computed at

2023-09-25 12:16:57

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: agm005993570).

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 agm005993570
data_agm005993570
_cell_length_a     5.62912
_cell_length_b     8.15819
_cell_length_c     9.36738
_cell_angle_alpha  115.81380
_cell_angle_beta   107.48548
_cell_angle_gamma  89.99999
_cell_volume       365.04936
_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 0.00000 0.00000 1.00000
  Sm1 Sm 0.63612 0.84384 0.27224 1.00000
  Sm2 Sm 0.36389 0.57163 0.72778 1.00000
  Sm3 Sm 0.16437 0.16438 0.32874 1.00000
  Sm4 Sm 0.99999 0.28974 0.99999 1.00000
  Sm5 Sm 0.83563 0.83562 0.67126 1.00000
  Sm6 Sm 0.63611 0.42837 0.27222 1.00000
  Sm7 Sm 0.36388 0.15616 0.72776 1.00000
  Sm8 Sm 0.00001 0.71026 0.00001 1.00000
  Tm1 Tm 0.19947 0.69945 0.39894 1.00000
  Tm2 Tm 0.80053 0.30055 0.60106 1.00000
Get direct link