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Tm2PaAs3

Alexandria ALEX

Alex-ID: agm005654422 · Space group: Immm (#71)

Basic Information

Formula
Tm2PaAs3
Alex-ID
agm005654422
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
142.92
ų
Cell a
4.0771
Å
Cell b
5.7538
Å
Cell c
7.0392
Å
α angle
114.12
°
β angle
106.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2PaAs3
Tm
2.00 · 33.3%
Pa
1.00 · 16.7%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-1.3418
eV/atom
Corrected total energy
-40.4410
eV
Raw total energy
-40.4410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
4.8877
Total magnetisation
0.2419
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

Tm5PaAs6 PaAs

Computed at

2023-08-07 04:44:54.303531

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: agm005654422).

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 agm005654422
data_agm005654422
_cell_length_a     4.07712
_cell_length_b     5.75379
_cell_length_c     7.03921
_cell_angle_alpha  114.12289
_cell_angle_beta   106.83246
_cell_angle_gamma  90.00000
_cell_volume       142.92406
_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 0.16705 0.66698 0.33395 1.00000
  Tm2 Tm 0.83295 0.33302 0.66605 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.16666 0.16662 0.33324 1.00000
  As3 As 0.83334 0.83338 0.66676 1.00000
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