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Pm2Y3ThAs6

Alexandria ALEX

Alex-ID: agm034646173 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Y3ThAs6
Alex-ID
agm034646173
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.33
ų
Cell a
9.3489
Å
Cell b
9.3489
Å
Cell c
8.3658
Å
α angle
77.21
°
β angle
102.79
°
γ angle
154.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Y3ThAs6
Pm
2.00 · 16.7%
Y
3.00 · 25.0%
Th
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-1.5347
eV/atom
Corrected total energy
-82.6258
eV
Raw total energy
-82.6258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2190
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

Y7ThAs8 Pm5ThAs6 Pm3ThAs4

Computed at

2025-01-22 06:31:22

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: agm034646173).

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 agm034646173
data_agm034646173
_cell_length_a     9.34895
_cell_length_b     9.34895
_cell_length_c     8.36575
_cell_angle_alpha  77.21295
_cell_angle_beta   102.78705
_cell_angle_gamma  154.07428
_cell_volume       311.32658
_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 0.16804 0.83196 0.33627 1.00000
  Pm2 Pm 0.83196 0.16804 0.66373 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.16773 0.83227 0.83213 1.00000
  Y3 Y 0.83227 0.16773 0.16787 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  As1 As 0.66742 0.33258 0.07912 1.00000
  As2 As 0.33518 0.66482 0.41269 1.00000
  As3 As 0.33258 0.66742 0.92088 1.00000
  As4 As 0.00135 0.99865 0.74717 1.00000
  As5 As 0.99865 0.00135 0.25283 1.00000
  As6 As 0.66482 0.33518 0.58731 1.00000
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