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Pm2InTcO8

Alexandria ALEX

Alex-ID: agm004905511 · Space group: P-1 (#2)

Basic Information

Formula
Pm2InTcO8
Alex-ID
agm004905511
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
171.21
ų
Cell a
4.7697
Å
Cell b
5.0674
Å
Cell c
7.1113
Å
α angle
87.91
°
β angle
88.31
°
γ angle
94.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2InTcO8
Pm
2.00 · 16.7%
In
1.00 · 8.3%
Tc
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1480
eV/atom
Formation energy
-2.5866
eV/atom
Corrected total energy
-93.3413
eV
Raw total energy
-87.7230
eV

Electronic Structure

Indirect band gap
0.9770
eV
Direct band gap
0.9770
eV
DOS at Fermi level
-0.0090
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_934_spg12

Decomposition

Pm(TcO4)3 In2O3 Pm2O3

Computed at

2023-01-07 15:25:17.516725

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: agm004905511).

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 agm004905511
data_agm004905511
_cell_length_a     4.76966
_cell_length_b     5.06743
_cell_length_c     7.11130
_cell_angle_alpha  87.90757
_cell_angle_beta   88.31067
_cell_angle_gamma  94.20392
_cell_volume       171.21384
_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
  Pm1 Pm 0.42474 0.47763 0.75566 1.00000
  Pm2 Pm 0.57526 0.52237 0.24434 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  O1 O 0.13830 0.75342 0.17598 1.00000
  O2 O 0.69234 0.75661 0.96126 1.00000
  O3 O 0.80891 0.13489 0.21867 1.00000
  O4 O 0.86170 0.24658 0.82402 1.00000
  O5 O 0.30766 0.24339 0.03874 1.00000
  O6 O 0.19109 0.86511 0.78133 1.00000
  O7 O 0.70390 0.70130 0.52195 1.00000
  O8 O 0.29610 0.29870 0.47805 1.00000
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