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Pm2Pr3UAs6

Alexandria ALEX

Alex-ID: agm044354488 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Pr3UAs6
Alex-ID
agm044354488
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
324.38
ų
Cell a
9.4753
Å
Cell b
9.4753
Å
Cell c
8.5214
Å
α angle
77.07
°
β angle
102.93
°
γ angle
154.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr3UAs6
Pm
2.00 · 16.7%
Pr
3.00 · 25.0%
U
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-1.3773
eV/atom
Corrected total energy
-79.5656
eV
Raw total energy
-79.5656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
8.8445
Total magnetisation
2.3114
μB

Additional Information

Prototype ID

AB2C3D6_429_spg12

Decomposition

PmPr3As4 PmUAs2

Computed at

2025-01-14 07:29:52

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: agm044354488).

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 agm044354488
data_agm044354488
_cell_length_a     9.47534
_cell_length_b     9.47534
_cell_length_c     8.52137
_cell_angle_alpha  77.06635
_cell_angle_beta   102.93365
_cell_angle_gamma  154.17500
_cell_volume       324.37517
_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 0.16722 0.83278 0.83631 1.00000
  Pm2 Pm 0.83278 0.16722 0.16369 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.16807 0.83193 0.33267 1.00000
  Pr3 Pr 0.83193 0.16807 0.66733 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  As1 As 0.66096 0.33904 0.58328 1.00000
  As2 As 0.33240 0.66760 0.91822 1.00000
  As3 As 0.33904 0.66096 0.41672 1.00000
  As4 As 0.99937 0.00063 0.26231 1.00000
  As5 As 0.00063 0.99937 0.73769 1.00000
  As6 As 0.66760 0.33240 0.08178 1.00000
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