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Tm2Pa2Sb5

Alexandria ALEX

Alex-ID: agm005566902 · Space group: Cmce (#64)

Basic Information

Formula
Tm2Pa2Sb5
Alex-ID
agm005566902
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
506.64
ų
Cell a
8.1126
Å
Cell b
8.7007
Å
Cell c
8.7007
Å
α angle
124.42
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Pa2Sb5
Tm
4.00 · 22.2%
Pa
4.00 · 22.2%
Sb
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1238
eV/atom
Formation energy
-0.6446
eV/atom
Corrected total energy
-108.7072
eV
Raw total energy
-108.7072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
14.7032
Total magnetisation
2.0046
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

PaSb2 Pa3Sb4 TmSb

Computed at

2023-06-03 07:24:01.771322

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: agm005566902).

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 agm005566902
data_agm005566902
_cell_length_a     8.11257
_cell_length_b     8.70071
_cell_length_c     8.70071
_cell_angle_alpha  124.41513
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       506.64356
_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 0.34629 0.15126 0.15126 1.00000
  Tm2 Tm 0.65371 0.84874 0.84874 1.00000
  Tm3 Tm 0.84629 0.34874 0.34874 1.00000
  Tm4 Tm 0.15371 0.65126 0.65126 1.00000
  Pa1 Pa 0.00000 0.80841 0.19159 1.00000
  Pa2 Pa 0.50000 0.30841 0.69159 1.00000
  Pa3 Pa 0.00000 0.19159 0.80841 1.00000
  Pa4 Pa 0.50000 0.69159 0.30841 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.50000 0.50000 0.50000 1.00000
  Sb3 Sb 0.15262 0.20422 0.48466 1.00000
  Sb4 Sb 0.84738 0.51534 0.79578 1.00000
  Sb5 Sb 0.65262 0.01534 0.29578 1.00000
  Sb6 Sb 0.34738 0.70422 0.98466 1.00000
  Sb7 Sb 0.84738 0.79578 0.51534 1.00000
  Sb8 Sb 0.15262 0.48466 0.20422 1.00000
  Sb9 Sb 0.34738 0.98466 0.70422 1.00000
  Sb10 Sb 0.65262 0.29578 0.01534 1.00000
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