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SmTm2ReO8

Alexandria ALEX

Alex-ID: agm004905409 · Space group: Cmmm (#65)

Basic Information

Formula
SmTm2ReO8
Alex-ID
agm004905409
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
170.32
ų
Cell a
5.0171
Å
Cell b
5.0154
Å
Cell c
6.7690
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTm2ReO8
Sm
1.00 · 8.3%
Tm
2.00 · 16.7%
Re
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0926
eV/atom
Formation energy
-3.2684
eV/atom
Corrected total energy
-105.0007
eV
Raw total energy
-99.3824
eV

Electronic Structure

Indirect band gap
1.4332
eV
Direct band gap
1.4374
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_556_spg2

Decomposition

Sm3ReO8 Sm(ReO4)3 Tm2O3

Computed at

2023-01-09 06:15:34.128686

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: agm004905409).

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 agm004905409
data_agm004905409
_cell_length_a     5.01709
_cell_length_b     5.01537
_cell_length_c     6.76896
_cell_angle_alpha  89.99977
_cell_angle_beta   89.99890
_cell_angle_gamma  89.92492
_cell_volume       170.32407
_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
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.49999 0.50000 0.74782 1.00000
  Tm2 Tm 0.50001 0.50000 0.25218 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  O1 O 0.18521 0.81432 0.20375 1.00000
  O2 O 0.73085 0.73125 0.99999 1.00000
  O3 O 0.81477 0.18565 0.20376 1.00000
  O4 O 0.81479 0.18568 0.79625 1.00000
  O5 O 0.26915 0.26875 0.00001 1.00000
  O6 O 0.18523 0.81435 0.79624 1.00000
  O7 O 0.68530 0.68579 0.50000 1.00000
  O8 O 0.31470 0.31421 0.50000 1.00000
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