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Sm(TcO4)3

Alexandria ALEX

Alex-ID: agm086567904 · Space group: P1 (#1)

Basic Information

Formula
Sm(TcO4)3
Alex-ID
agm086567904
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
378.07
ų
Cell a
7.1085
Å
Cell b
7.4058
Å
Cell c
7.4032
Å
α angle
98.54
°
β angle
100.50
°
γ angle
84.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(TcO4)3
Sm
1.00 · 6.3%
Tc
3.00 · 18.8%
O
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-2.2269
eV/atom
Corrected total energy
-130.9497
eV
Raw total energy
-122.5222
eV

Electronic Structure

Indirect band gap
2.9508
eV
Direct band gap
2.9608
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2133
μB

Additional Information

Prototype ID

AB3C12_452_spg5

Decomposition

Sm(TcO4)3

Computed at

2025-03-24 09:04:38

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: agm086567904).

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 agm086567904
data_agm086567904
_cell_length_a     7.10848
_cell_length_b     7.40577
_cell_length_c     7.40321
_cell_angle_alpha  98.54489
_cell_angle_beta   100.49855
_cell_angle_gamma  84.64218
_cell_volume       378.07261
_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 0.86363 0.97550 0.89781 1.00000
  Tc1 Tc 0.05015 0.01021 0.45574 1.00000
  Tc2 Tc 0.02539 0.48923 0.04125 1.00000
  Tc3 Tc 0.44447 0.00685 0.02493 1.00000
  O1 O 0.59594 0.81016 0.98303 1.00000
  O2 O 0.55979 0.16217 0.93194 1.00000
  O3 O 0.20545 0.97915 0.91582 1.00000
  O4 O 0.45319 0.06792 0.25790 1.00000
  O5 O 0.87674 0.96600 0.58665 1.00000
  O6 O 0.13745 0.21811 0.54466 1.00000
  O7 O 0.94644 0.01235 0.21896 1.00000
  O8 O 0.23642 0.84652 0.47482 1.00000
  O9 O 0.93919 0.55515 0.24474 1.00000
  O10 O 0.92386 0.28631 0.92539 1.00000
  O11 O 0.26939 0.44683 0.09498 1.00000
  O12 O 0.97251 0.66756 0.90139 1.00000
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