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TmPaSb2

Alexandria ALEX

Alex-ID: agm005667742 · Space group: C2/c (#15)

Basic Information

Formula
TmPaSb2
Alex-ID
agm005667742
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
466.62
ų
Cell a
7.5542
Å
Cell b
7.5255
Å
Cell c
9.7331
Å
α angle
104.91
°
β angle
105.03
°
γ angle
109.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmPaSb2
Tm
4.00 · 25.0%
Pa
4.00 · 25.0%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-0.7324
eV/atom
Corrected total energy
-100.5777
eV
Raw total energy
-100.5777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
23.3893
Total magnetisation
4.0086
μB

Additional Information

Prototype ID

ABC2_9452_spg2

Decomposition

Pa3Sb Pa3Sb4 TmSb

Computed at

2023-07-13 10:40:57.463153

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: agm005667742).

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 agm005667742
data_agm005667742
_cell_length_a     7.55421
_cell_length_b     7.52546
_cell_length_c     9.73310
_cell_angle_alpha  104.91415
_cell_angle_beta   105.03083
_cell_angle_gamma  109.44994
_cell_volume       466.61764
_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 0.18848 0.93848 0.87697 1.00000
  Tm2 Tm 0.93650 0.68650 0.37300 1.00000
  Tm3 Tm 0.06350 0.31350 0.62700 1.00000
  Tm4 Tm 0.81152 0.06152 0.12303 1.00000
  Pa1 Pa 0.56147 0.81147 0.62293 1.00000
  Pa2 Pa 0.68624 0.43624 0.87248 1.00000
  Pa3 Pa 0.31376 0.56376 0.12752 1.00000
  Pa4 Pa 0.43853 0.18853 0.37707 1.00000
  Sb1 Sb 0.18003 0.43338 0.37494 1.00000
  Sb2 Sb 0.56425 0.31104 0.12468 1.00000
  Sb3 Sb 0.06042 0.81364 0.12468 1.00000
  Sb4 Sb 0.30509 0.05844 0.62506 1.00000
  Sb5 Sb 0.69491 0.94156 0.37494 1.00000
  Sb6 Sb 0.93958 0.18636 0.87532 1.00000
  Sb7 Sb 0.43575 0.68896 0.87532 1.00000
  Sb8 Sb 0.81997 0.56662 0.62506 1.00000
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