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Sr9Ca3Tm2

Alexandria ALEX

Alex-ID: agm012225307 · Space group: P-1 (#2)

Basic Information

Formula
Sr9Ca3Tm2
Alex-ID
agm012225307
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
651.70
ų
Cell a
7.2636
Å
Cell b
7.8410
Å
Cell c
15.1283
Å
α angle
115.94
°
β angle
91.11
°
γ angle
118.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr9Ca3Tm2
Sr
9.00 · 64.3%
Ca
3.00 · 21.4%
Tm
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1176
eV/atom
Formation energy
0.1176
eV/atom
Corrected total energy
-28.5078
eV
Raw total energy
-28.5078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0551
eV
DOS at Fermi level
16.2162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_1640_spg2

Decomposition

Sr Ca Tm

Computed at

2024-06-29 01:19:51.479165

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: agm012225307).

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 agm012225307
data_agm012225307
_cell_length_a     7.26363
_cell_length_b     7.84100
_cell_length_c     15.12829
_cell_angle_alpha  115.93698
_cell_angle_beta   91.10570
_cell_angle_gamma  118.53360
_cell_volume       651.69848
_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 0.00000 0.50000 0.00000 1.00000
  Sr2 Sr 0.16985 0.12395 0.26793 1.00000
  Sr3 Sr 0.83015 0.87605 0.73207 1.00000
  Sr4 Sr 0.55985 0.55545 0.14491 1.00000
  Sr5 Sr 0.44015 0.44455 0.85509 1.00000
  Sr6 Sr 0.28264 0.80749 0.59730 1.00000
  Sr7 Sr 0.71736 0.19251 0.40270 1.00000
  Sr8 Sr 0.88663 0.38317 0.70688 1.00000
  Sr9 Sr 0.11337 0.61683 0.29312 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.29205 0.27780 0.55718 1.00000
  Ca3 Ca 0.70795 0.72220 0.44282 1.00000
  Tm1 Tm 0.57526 0.05002 0.11863 1.00000
  Tm2 Tm 0.42474 0.94998 0.88137 1.00000
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