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SrTmTh2

Alexandria ALEX

Alex-ID: agm013162003 · Space group: P2_1/m (#11)

Basic Information

Formula
SrTmTh2
Alex-ID
agm013162003
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
281.71
ų
Cell a
5.8373
Å
Cell b
6.3389
Å
Cell c
7.6157
Å
α angle
88.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTmTh2
Sr
2.00 · 25.0%
Tm
2.00 · 25.0%
Th
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2801
eV/atom
Formation energy
0.2734
eV/atom
Corrected total energy
-39.8247
eV
Raw total energy
-39.8247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4056
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_43_spg59

Decomposition

Tm2Th Sr Th

Computed at

2024-06-01 20:02:27.432706

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: agm013162003).

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 agm013162003
data_agm013162003
_cell_length_a     5.83732
_cell_length_b     6.33886
_cell_length_c     7.61571
_cell_angle_alpha  88.60516
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       281.71241
_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 0.75000 0.92831 0.13272 1.00000
  Sr2 Sr 0.25000 0.07169 0.86728 1.00000
  Tm1 Tm 0.75000 0.41385 0.39233 1.00000
  Tm2 Tm 0.25000 0.58615 0.60767 1.00000
  Th1 Th 0.75000 0.90453 0.61012 1.00000
  Th2 Th 0.25000 0.54331 0.14674 1.00000
  Th3 Th 0.75000 0.45669 0.85326 1.00000
  Th4 Th 0.25000 0.09547 0.38988 1.00000
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