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Pm2NdAs3

Alexandria ALEX

Alex-ID: agm005653784 · Space group: Immm (#71)

Basic Information

Formula
Pm2NdAs3
Alex-ID
agm005653784
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
162.85
ų
Cell a
4.2545
Å
Cell b
6.0066
Å
Cell c
7.3589
Å
α angle
114.09
°
β angle
106.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2NdAs3
Pm
2.00 · 33.3%
Nd
1.00 · 16.7%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-1.5217
eV/atom
Corrected total energy
-37.3527
eV
Raw total energy
-37.3527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
0.8573
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

PmNd3As4 Pm3NdAs4

Computed at

2023-08-07 04:36:55.770326

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: agm005653784).

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 agm005653784
data_agm005653784
_cell_length_a     4.25454
_cell_length_b     6.00659
_cell_length_c     7.35886
_cell_angle_alpha  114.08675
_cell_angle_beta   106.80267
_cell_angle_gamma  90.00000
_cell_volume       162.84908
_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 0.66650 0.16650 0.33300 1.00000
  Pm2 Pm 0.33350 0.83350 0.66700 1.00000
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  As1 As 0.33225 0.33225 0.66451 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  As3 As 0.66775 0.66775 0.33549 1.00000
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