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Pm3Nd(PaAs3)2

Alexandria ALEX

Alex-ID: agm040270780 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Nd(PaAs3)2
Alex-ID
agm040270780
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.57
ų
Cell a
9.3534
Å
Cell b
9.3534
Å
Cell c
8.3817
Å
α angle
77.14
°
β angle
102.86
°
γ angle
154.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Nd(PaAs3)2
Pm
3.00 · 25.0%
Nd
1.00 · 8.3%
Pa
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0159
eV/atom
Formation energy
-1.3677
eV/atom
Corrected total energy
-82.3307
eV
Raw total energy
-82.3307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0228
eV
DOS at Fermi level
10.0697
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pm5PaAs6 Pm2Nd3PaAs6 PaAs

Computed at

2025-03-02 06:41:44

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: agm040270780).

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 agm040270780
data_agm040270780
_cell_length_a     9.35344
_cell_length_b     9.35344
_cell_length_c     8.38173
_cell_angle_alpha  77.14055
_cell_angle_beta   102.85945
_cell_angle_gamma  154.12403
_cell_volume       311.57006
_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 0.50000 0.50000 1.00000
  Pm2 Pm 0.83532 0.16468 0.16584 1.00000
  Pm3 Pm 0.16468 0.83532 0.83416 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.83349 0.16651 0.66754 1.00000
  Pa2 Pa 0.16651 0.83349 0.33246 1.00000
  As1 As 0.33234 0.66766 0.90605 1.00000
  As2 As 0.66923 0.33077 0.57688 1.00000
  As3 As 0.66766 0.33234 0.09395 1.00000
  As4 As 0.00468 0.99532 0.25413 1.00000
  As5 As 0.99532 0.00468 0.74587 1.00000
  As6 As 0.33077 0.66923 0.42312 1.00000
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