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Tm2PaSi4

Alexandria ALEX

Alex-ID: agm040980368 · Space group: Immm (#71)

Basic Information

Formula
Tm2PaSi4
Alex-ID
agm040980368
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
138.48
ų
Cell a
9.0870
Å
Cell b
9.0870
Å
Cell c
4.1183
Å
α angle
76.90
°
β angle
103.10
°
γ angle
155.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2PaSi4
Tm
2.00 · 28.6%
Pa
1.00 · 14.3%
Si
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-0.6779
eV/atom
Corrected total energy
-44.8788
eV
Raw total energy
-44.8788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0322
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C4_943_spg121

Decomposition

PaSi2 TmSi

Computed at

2025-05-22 22:02:48

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: agm040980368).

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 agm040980368
data_agm040980368
_cell_length_a     9.08701
_cell_length_b     9.08701
_cell_length_c     4.11832
_cell_angle_alpha  76.90448
_cell_angle_beta   103.09552
_cell_angle_gamma  155.25165
_cell_volume       138.47981
_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 0.18394 0.81606 0.18396 1.00000
  Tm2 Tm 0.81606 0.18394 0.81604 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.35189 0.64811 0.35193 1.00000
  Si2 Si 0.64811 0.35189 0.64807 1.00000
  Si3 Si 0.93416 0.06584 0.43410 1.00000
  Si4 Si 0.06584 0.93416 0.56590 1.00000
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