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TmPa2Tc9

Alexandria ALEX

Alex-ID: agm003540596 · Space group: R-3m (#166)

Basic Information

Formula
TmPa2Tc9
Alex-ID
agm003540596
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
213.89
ų
Cell a
5.1882
Å
Cell b
5.1882
Å
Cell c
9.6522
Å
α angle
74.41
°
β angle
74.41
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmPa2Tc9
Tm
1.00 · 8.3%
Pa
2.00 · 16.7%
Tc
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0857
eV/atom
Formation energy
-0.0757
eV/atom
Corrected total energy
-117.6711
eV
Raw total energy
-117.6711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
14.1157
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

PaTc2 Tc TmTc2

Computed at

2022-03-19 04:35:30.472649

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: agm003540596).

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 agm003540596
data_agm003540596
_cell_length_a     5.18819
_cell_length_b     5.18819
_cell_length_c     9.65218
_cell_angle_alpha  74.40965
_cell_angle_beta   74.40965
_cell_angle_gamma  60.00000
_cell_volume       213.89380
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.85371 0.85371 0.43888 1.00000
  Pa2 Pa 0.14629 0.14629 0.56112 1.00000
  Tc1 Tc 0.66383 0.66383 0.00851 1.00000
  Tc2 Tc 0.33617 0.33617 0.99149 1.00000
  Tc3 Tc 0.50000 0.50000 0.50000 1.00000
  Tc4 Tc 0.41574 0.41574 0.24452 1.00000
  Tc5 Tc 0.92401 0.41574 0.24452 1.00000
  Tc6 Tc 0.41574 0.92401 0.24452 1.00000
  Tc7 Tc 0.58426 0.58426 0.75548 1.00000
  Tc8 Tc 0.58426 0.07599 0.75548 1.00000
  Tc9 Tc 0.07599 0.58426 0.75548 1.00000
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