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Pm2ThPaAs4

Alexandria ALEX

Alex-ID: agm004840586 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Pm2ThPaAs4
Alex-ID
agm004840586
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
210.01
ų
Cell a
4.2058
Å
Cell b
7.2827
Å
Cell c
7.2728
Å
α angle
109.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2ThPaAs4
Pm
2.00 · 25.0%
Th
1.00 · 12.5%
Pa
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-1.3792
eV/atom
Corrected total energy
-56.0537
eV
Raw total energy
-56.0537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1935
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Pm2ThAs3 PaAs

Computed at

2022-07-13 07:08:37.848090

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: agm004840586).

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 agm004840586
data_agm004840586
_cell_length_a     4.20579
_cell_length_b     7.28268
_cell_length_c     7.27282
_cell_angle_alpha  109.47672
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.01488
_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
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.24077 0.24174 1.00000
  As2 As 0.50000 0.75923 0.75826 1.00000
  As3 As 0.00000 0.24450 0.75495 1.00000
  As4 As 0.00000 0.75550 0.24505 1.00000
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