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TbPaAs2

Alexandria ALEX

Alex-ID: agm005667219 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
TbPaAs2
Alex-ID
agm005667219
Elements
3
Sites
8
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
204.25
ų
Cell a
4.0739
Å
Cell b
7.1038
Å
Cell c
7.0577
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPaAs2
Tb
2.00 · 25.0%
Pa
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2358
eV/atom
Formation energy
-1.0725
eV/atom
Corrected total energy
-55.4401
eV
Raw total energy
-55.4401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
10.1039
Total magnetisation
1.5707
μB

Additional Information

Prototype ID

ABC2_113_spg58

Decomposition

Tb5PaAs6 PaAs

Computed at

2023-07-11 19:09:23.325145

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: agm005667219).

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 agm005667219
data_agm005667219
_cell_length_a     4.07394
_cell_length_b     7.10383
_cell_length_c     7.05772
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.25456
_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
  Tb1 Tb 0.00000 0.50000 0.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Pa2 Pa 0.00000 0.00000 0.00000 1.00000
  As1 As 0.00000 0.25097 0.33284 1.00000
  As2 As 0.00000 0.74903 0.66716 1.00000
  As3 As 0.50000 0.24903 0.83284 1.00000
  As4 As 0.50000 0.75097 0.16716 1.00000
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