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PmEr(WN3)2

Alexandria ALEX

Alex-ID: agm004980554 · Space group: C2/c (#15)

Basic Information

Formula
PmEr(WN3)2
Alex-ID
agm004980554
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
306.62
ų
Cell a
6.1961
Å
Cell b
7.2669
Å
Cell c
7.2669
Å
α angle
82.80
°
β angle
75.74
°
γ angle
75.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmEr(WN3)2
Pm
2.00 · 10.0%
Er
2.00 · 10.0%
W
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2384
eV/atom
Corrected total energy
-190.6368
eV
Raw total energy
-190.6368
eV

Electronic Structure

Indirect band gap
2.3278
eV
Direct band gap
2.5207
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_561_spg15

Decomposition

PmEr(WN3)2

Computed at

2022-07-29 01:45:06.597646

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: agm004980554).

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 agm004980554
data_agm004980554
_cell_length_a     6.19613
_cell_length_b     7.26695
_cell_length_c     7.26695
_cell_angle_alpha  82.80202
_cell_angle_beta   75.73528
_cell_angle_gamma  75.73528
_cell_volume       306.61506
_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 0.25000 0.30366 0.69634 1.00000
  Pm2 Pm 0.75000 0.69634 0.30366 1.00000
  Er1 Er 0.25000 0.91296 0.08704 1.00000
  Er2 Er 0.75000 0.08704 0.91296 1.00000
  W1 W 0.24806 0.80224 0.61835 1.00000
  W2 W 0.25194 0.38165 0.19775 1.00000
  W3 W 0.75194 0.19775 0.38165 1.00000
  W4 W 0.74806 0.61835 0.80224 1.00000
  N1 N 0.14490 0.99794 0.78417 1.00000
  N2 N 0.35510 0.21583 0.00206 1.00000
  N3 N 0.85510 0.00206 0.21583 1.00000
  N4 N 0.64490 0.78417 0.99794 1.00000
  N5 N 0.33960 0.89467 0.37712 1.00000
  N6 N 0.16040 0.62288 0.10533 1.00000
  N7 N 0.66040 0.10533 0.62288 1.00000
  N8 N 0.83960 0.37712 0.89467 1.00000
  N9 N 0.02330 0.65429 0.62961 1.00000
  N10 N 0.47670 0.37039 0.34571 1.00000
  N11 N 0.97670 0.34571 0.37039 1.00000
  N12 N 0.52330 0.62961 0.65429 1.00000
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