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PmPr2(ThAs2)3

Alexandria ALEX

Alex-ID: agm004619655 · Space group: C2/m (#12)

Basic Information

Formula
PmPr2(ThAs2)3
Alex-ID
agm004619655
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
329.98
ų
Cell a
4.2719
Å
Cell b
8.5261
Å
Cell c
9.5486
Å
α angle
102.89
°
β angle
102.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr2(ThAs2)3
Pm
1.00 · 8.3%
Pr
2.00 · 16.7%
Th
3.00 · 25.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-1.4719
eV/atom
Corrected total energy
-82.1453
eV
Raw total energy
-82.1453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

PrTh4As5 PrThAs2 Pm2ThAs3

Computed at

2022-06-26 08:56:52.098481

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: agm004619655).

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 agm004619655
data_agm004619655
_cell_length_a     4.27194
_cell_length_b     8.52614
_cell_length_c     9.54862
_cell_angle_alpha  102.88622
_cell_angle_beta   102.92611
_cell_angle_gamma  90.00000
_cell_volume       329.98488
_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 0.00000 1.00000
  Pr1 Pr 0.83354 0.66701 0.66707 1.00000
  Pr2 Pr 0.16646 0.33299 0.33293 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.83307 0.16657 0.66614 1.00000
  Th3 Th 0.16693 0.83343 0.33386 1.00000
  As1 As 0.33329 0.92063 0.66658 1.00000
  As2 As 0.66534 0.58638 0.33069 1.00000
  As3 As 0.66671 0.07937 0.33342 1.00000
  As4 As 0.99856 0.25015 0.99712 1.00000
  As5 As 0.00144 0.74985 0.00288 1.00000
  As6 As 0.33466 0.41362 0.66931 1.00000
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