Navigation

HEAS Data Platform · Materials Science Database

Sr2Tm7Pu

Alexandria ALEX

Alex-ID: agm012170331 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Tm7Pu
Alex-ID
agm012170331
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
329.53
ų
Cell a
8.0197
Å
Cell b
8.0197
Å
Cell c
12.0092
Å
α angle
100.44
°
β angle
100.44
°
γ angle
25.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Tm7Pu
Sr
2.00 · 20.0%
Tm
7.00 · 70.0%
Pu
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1812
eV/atom
Formation energy
0.1812
eV/atom
Corrected total energy
-47.1994
eV
Raw total energy
-47.1994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
20.8804
Total magnetisation
-6.8775
μB

Additional Information

Prototype ID

AB2C7_419_spg2

Decomposition

Sr Tm Pu

Computed at

2024-06-27 18:58:17.248588

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: agm012170331).

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 agm012170331
data_agm012170331
_cell_length_a     8.01971
_cell_length_b     8.01971
_cell_length_c     12.00920
_cell_angle_alpha  100.43730
_cell_angle_beta   100.43730
_cell_angle_gamma  25.73448
_cell_volume       329.52710
_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 0.29972 0.29972 0.88927 1.00000
  Sr2 Sr 0.70028 0.70028 0.11073 1.00000
  Tm1 Tm 0.19615 0.19615 0.59470 1.00000
  Tm2 Tm 0.80385 0.80385 0.40530 1.00000
  Tm3 Tm 0.41700 0.41700 0.20889 1.00000
  Tm4 Tm 0.58300 0.58300 0.79111 1.00000
  Tm5 Tm 0.09995 0.09995 0.31739 1.00000
  Tm6 Tm 0.90005 0.90005 0.68261 1.00000
  Tm7 Tm 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
Get direct link