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YThBi2N

Alexandria ALEX

Alex-ID: agm004990809 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
YThBi2N
Alex-ID
agm004990809
Elements
4
Sites
10
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
283.63
ų
Cell a
4.2215
Å
Cell b
4.2215
Å
Cell c
15.9158
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YThBi2N
Y
2.00 · 20.0%
Th
2.00 · 20.0%
Bi
4.00 · 40.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1962
eV/atom
Formation energy
-0.9937
eV/atom
Corrected total energy
-69.1368
eV
Raw total energy
-69.1368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0687
eV
DOS at Fermi level
5.8682
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1681_spg129

Decomposition

Th2BiN2 YBi Bi

Computed at

2022-07-04 19:59:01.201354

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: agm004990809).

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 agm004990809
data_agm004990809
_cell_length_a     4.22145
_cell_length_b     4.22145
_cell_length_c     15.91578
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.62958
_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
  Y1 Y 0.50000 0.00000 0.08262 1.00000
  Y2 Y 0.00000 0.50000 0.91738 1.00000
  Th1 Th 0.50000 0.00000 0.56808 1.00000
  Th2 Th 0.00000 0.50000 0.43192 1.00000
  Bi1 Bi 0.00000 0.50000 0.71611 1.00000
  Bi2 Bi 0.00000 0.50000 0.12691 1.00000
  Bi3 Bi 0.50000 0.00000 0.87309 1.00000
  Bi4 Bi 0.50000 0.00000 0.28389 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
  N2 N 0.50000 0.50000 0.50000 1.00000
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