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Gd(TaN2)2

Alexandria ALEX

Alex-ID: agm078575016 · Space group: Cmcm (#63)

Basic Information

Formula
Gd(TaN2)2
Alex-ID
agm078575016
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
168.04
ų
Cell a
5.3629
Å
Cell b
5.3629
Å
Cell c
10.4163
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd(TaN2)2
Gd
2.00 · 14.3%
Ta
4.00 · 28.6%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5325
eV/atom
Corrected total energy
-160.6478
eV
Raw total energy
-160.6478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0504
eV
DOS at Fermi level
2.0536
Total magnetisation
13.7532
μB

Additional Information

Prototype ID

AB2C4_731_spg63

Decomposition

Gd(TaN2)2

Computed at

2025-01-09 18:59:58

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: agm078575016).

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 agm078575016
data_agm078575016
_cell_length_a     5.36288
_cell_length_b     5.36288
_cell_length_c     10.41633
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.88039
_cell_volume       168.04071
_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
  Gd1 Gd 0.61628 0.38372 0.25000 1.00000
  Gd2 Gd 0.38372 0.61628 0.75000 1.00000
  Ta1 Ta 0.87077 0.12923 0.06720 1.00000
  Ta2 Ta 0.12923 0.87077 0.93280 1.00000
  Ta3 Ta 0.12923 0.87077 0.56720 1.00000
  Ta4 Ta 0.87077 0.12923 0.43280 1.00000
  N1 N 0.76716 0.23284 0.61151 1.00000
  N2 N 0.23284 0.76716 0.38849 1.00000
  N3 N 0.23284 0.76716 0.11151 1.00000
  N4 N 0.76716 0.23284 0.88849 1.00000
  N5 N 0.93954 0.06046 0.25000 1.00000
  N6 N 0.06046 0.93954 0.75000 1.00000
  N7 N 0.50000 0.50000 0.00000 1.00000
  N8 N 0.50000 0.50000 0.50000 1.00000
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