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CsPr2(WN3)2

Alexandria ALEX

Alex-ID: agm004576321 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CsPr2(WN3)2
Alex-ID
agm004576321
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
255.12
ų
Cell a
6.9289
Å
Cell b
6.9232
Å
Cell c
7.2725
Å
α angle
117.63
°
β angle
89.97
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPr2(WN3)2
Cs
1.00 · 9.1%
Pr
2.00 · 18.2%
W
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3496
eV/atom
Formation energy
-0.7423
eV/atom
Corrected total energy
-92.2111
eV
Raw total energy
-92.2111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0985
eV
DOS at Fermi level
4.3390
Total magnetisation
1.0204
μB

Additional Information

Prototype ID

AB2C2D6_23_spg12

Decomposition

PrWN3 Pr2WN4 Cs19(W2N5)6 WN

Computed at

2022-06-24 06:25:15.091863

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: agm004576321).

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 agm004576321
data_agm004576321
_cell_length_a     6.92891
_cell_length_b     6.92315
_cell_length_c     7.27255
_cell_angle_alpha  117.63464
_cell_angle_beta   89.97088
_cell_angle_gamma  60.01031
_cell_volume       255.11931
_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
  Cs1 Cs 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.82316 0.35373 0.78809 1.00000
  Pr2 Pr 0.17684 0.64627 0.21191 1.00000
  W1 W 0.12117 0.75826 0.80965 1.00000
  W2 W 0.87883 0.24174 0.19035 1.00000
  N1 N 0.40796 0.61040 0.85464 1.00000
  N2 N 0.01732 0.39056 0.14606 1.00000
  N3 N 0.07707 0.84698 0.60027 1.00000
  N4 N 0.98268 0.60944 0.85394 1.00000
  N5 N 0.92293 0.15302 0.39973 1.00000
  N6 N 0.59204 0.38960 0.14536 1.00000
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