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ErTm(WN3)2

Alexandria ALEX

Alex-ID: agm057633355 · Space group: C2/c (#15)

Basic Information

Formula
ErTm(WN3)2
Alex-ID
agm057633355
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
291.51
ų
Cell a
7.1539
Å
Cell b
7.1539
Å
Cell c
5.8845
Å
α angle
79.74
°
β angle
100.26
°
γ angle
93.21
°

Composition

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

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-1.2193
eV/atom
Corrected total energy
-189.6977
eV
Raw total energy
-189.6977
eV

Electronic Structure

Indirect band gap
2.1471
eV
Direct band gap
2.1719
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

ErWN3 TmWN3

Computed at

2024-12-19 10:47:43

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: agm057633355).

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 agm057633355
data_agm057633355
_cell_length_a     7.15389
_cell_length_b     7.15389
_cell_length_c     5.88448
_cell_angle_alpha  79.73942
_cell_angle_beta   100.26058
_cell_angle_gamma  93.21357
_cell_volume       291.50930
_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
  Er1 Er 0.09249 0.09249 0.75000 1.00000
  Er2 Er 0.90751 0.90751 0.25000 1.00000
  Tm1 Tm 0.71205 0.71205 0.75000 1.00000
  Tm2 Tm 0.28795 0.28795 0.25000 1.00000
  W1 W 0.61250 0.21081 0.78454 1.00000
  W2 W 0.21081 0.61250 0.71546 1.00000
  W3 W 0.38750 0.78919 0.21546 1.00000
  W4 W 0.78919 0.38750 0.28454 1.00000
  N1 N 0.78359 0.01252 0.85575 1.00000
  N2 N 0.01252 0.78359 0.64425 1.00000
  N3 N 0.21641 0.98748 0.14425 1.00000
  N4 N 0.98748 0.21641 0.35575 1.00000
  N5 N 0.38603 0.13504 0.63423 1.00000
  N6 N 0.13504 0.38603 0.86577 1.00000
  N7 N 0.61397 0.86496 0.36577 1.00000
  N8 N 0.86496 0.61397 0.13423 1.00000
  N9 N 0.58318 0.29723 0.06957 1.00000
  N10 N 0.29723 0.58318 0.43043 1.00000
  N11 N 0.41682 0.70277 0.93043 1.00000
  N12 N 0.70277 0.41682 0.56957 1.00000
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