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Pm3(NiAs)4

Alexandria ALEX

Alex-ID: agm003380784 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Pm3(NiAs)4
Alex-ID
agm003380784
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
200.27
ų
Cell a
4.0652
Å
Cell b
4.0971
Å
Cell c
12.3673
Å
α angle
80.43
°
β angle
80.52
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(NiAs)4
Pm
3.00 · 27.3%
Ni
4.00 · 36.4%
As
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-0.9448
eV/atom
Corrected total energy
-66.3778
eV
Raw total energy
-66.3778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5816
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

PmNiAs PmNi3As2 PmAs

Computed at

2022-02-09 05:10:25.441182

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: agm003380784).

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 agm003380784
data_agm003380784
_cell_length_a     4.06517
_cell_length_b     4.09715
_cell_length_c     12.36732
_cell_angle_alpha  80.42985
_cell_angle_beta   80.52404
_cell_angle_gamma  90.01682
_cell_volume       200.26567
_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 0.15221 0.65177 0.69585 1.00000
  Pm2 Pm 0.84782 0.34826 0.30415 1.00000
  Pm3 Pm 0.00001 0.00001 0.00001 1.00000
  Ni1 Ni 0.59752 0.09744 0.80646 1.00000
  Ni2 Ni 0.25060 0.25043 0.49976 1.00000
  Ni3 Ni 0.74944 0.74960 0.50023 1.00000
  Ni4 Ni 0.40251 0.90259 0.19354 1.00000
  As1 As 0.55467 0.55524 0.89023 1.00000
  As2 As 0.44534 0.44478 0.10978 1.00000
  As3 As 0.30437 0.80509 0.39051 1.00000
  As4 As 0.69567 0.19494 0.60949 1.00000
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