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PmNd2UAs4

Alexandria ALEX

Alex-ID: agm101010932 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
PmNd2UAs4
Alex-ID
agm101010932
Elements
4
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
211.35
ų
Cell a
7.2996
Å
Cell b
7.2996
Å
Cell c
4.1988
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd2UAs4
Pm
1.00 · 12.5%
Nd
2.00 · 25.0%
U
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-1.3108
eV/atom
Corrected total energy
-54.6677
eV
Raw total energy
-54.6677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
8.5111
Total magnetisation
2.3436
μB

Additional Information

Prototype ID

ABC2D4_222_spg10

Decomposition

PmNd3As4 PmNd(UAs2)2

Computed at

2025-07-01 16:06:18

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: agm101010932).

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 agm101010932
data_agm101010932
_cell_length_a     7.29955
_cell_length_b     7.29955
_cell_length_c     4.19883
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.14527
_cell_volume       211.35370
_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 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  As1 As 0.74191 0.74191 0.00000 1.00000
  As2 As 0.25809 0.25809 0.00000 1.00000
  As3 As 0.25657 0.74343 0.50000 1.00000
  As4 As 0.74343 0.25657 0.50000 1.00000
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