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TbU(PaAs2)2

Alexandria ALEX

Alex-ID: agm004840367 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
TbU(PaAs2)2
Alex-ID
agm004840367
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
195.02
ų
Cell a
4.0901
Å
Cell b
7.1340
Å
Cell c
7.0820
Å
α angle
109.31
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbU(PaAs2)2
Tb
1.00 · 12.5%
U
1.00 · 12.5%
Pa
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-1.0843
eV/atom
Corrected total energy
-62.1905
eV
Raw total energy
-62.1905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
12.8517
Total magnetisation
3.0123
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

TbUAs2 PaAs

Computed at

2022-07-13 08:04:50.030306

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: agm004840367).

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 agm004840367
data_agm004840367
_cell_length_a     4.09011
_cell_length_b     7.13396
_cell_length_c     7.08202
_cell_angle_alpha  109.31021
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.01830
_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 0.50000 0.50000 0.00000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Pa2 Pa 0.00000 0.50000 0.50000 1.00000
  As1 As 0.50000 0.24990 0.25013 1.00000
  As2 As 0.50000 0.75010 0.74987 1.00000
  As3 As 0.00000 0.24871 0.74864 1.00000
  As4 As 0.00000 0.75129 0.25136 1.00000
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