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Sr8Ce2Tm

Alexandria ALEX

Alex-ID: agm012862227 · Space group: C2/m (#12)

Basic Information

Formula
Sr8Ce2Tm
Alex-ID
agm012862227
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
510.10
ų
Cell a
7.5215
Å
Cell b
7.5215
Å
Cell c
11.6991
Å
α angle
85.55
°
β angle
85.55
°
γ angle
50.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8Ce2Tm
Sr
8.00 · 72.7%
Ce
2.00 · 18.2%
Tm
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2562
eV/atom
Formation energy
0.2562
eV/atom
Corrected total energy
-27.0374
eV
Raw total energy
-27.0374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
26.8415
Total magnetisation
3.1937
μB

Additional Information

Prototype ID

AB2C8_774_spg12

Decomposition

Sr Ce Tm

Computed at

2024-07-13 22:17:45.837922

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: agm012862227).

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 agm012862227
data_agm012862227
_cell_length_a     7.52148
_cell_length_b     7.52148
_cell_length_c     11.69913
_cell_angle_alpha  85.55215
_cell_angle_beta   85.55215
_cell_angle_gamma  50.67505
_cell_volume       510.09603
_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
  Sr1 Sr 0.46087 0.46087 0.82545 1.00000
  Sr2 Sr 0.08595 0.08595 0.35747 1.00000
  Sr3 Sr 0.64690 0.64690 0.54126 1.00000
  Sr4 Sr 0.35310 0.35310 0.45874 1.00000
  Sr5 Sr 0.91405 0.91405 0.64253 1.00000
  Sr6 Sr 0.53913 0.53913 0.17455 1.00000
  Sr7 Sr 0.73458 0.73458 0.91219 1.00000
  Sr8 Sr 0.26542 0.26542 0.08781 1.00000
  Ce1 Ce 0.16784 0.16784 0.75329 1.00000
  Ce2 Ce 0.83216 0.83216 0.24671 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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