Navigation

HEAS Data Platform · Materials Science Database

Pm2Nd3YAs6

Alexandria ALEX

Alex-ID: agm045843389 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Nd3YAs6
Alex-ID
agm045843389
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
322.85
ų
Cell a
7.3396
Å
Cell b
7.3396
Å
Cell c
7.3391
Å
α angle
80.41
°
β angle
99.59
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Nd3YAs6
Pm
2.00 · 16.7%
Nd
3.00 · 25.0%
Y
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-1.5202
eV/atom
Corrected total energy
-76.4206
eV
Raw total energy
-76.4206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2794
eV
DOS at Fermi level
1.6013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

PmNd3As4 Pm3NdAs4 YAs

Computed at

2025-01-30 18:03:27

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: agm045843389).

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 agm045843389
data_agm045843389
_cell_length_a     7.33956
_cell_length_b     7.33956
_cell_length_c     7.33914
_cell_angle_alpha  80.40654
_cell_angle_beta   99.59346
_cell_angle_gamma  60.01240
_cell_volume       322.85490
_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 0.33368 0.33368 0.50000 1.00000
  Pm2 Pm 0.66632 0.66632 0.50000 1.00000
  Nd1 Nd 0.16750 0.16750 0.00000 1.00000
  Nd2 Nd 0.83250 0.83250 0.00000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  As1 As 0.41168 0.91829 0.74546 1.00000
  As2 As 0.24763 0.75237 0.25357 1.00000
  As3 As 0.58832 0.08171 0.25454 1.00000
  As4 As 0.08171 0.58832 0.74546 1.00000
  As5 As 0.75237 0.24763 0.74643 1.00000
  As6 As 0.91829 0.41168 0.25454 1.00000
Get direct link