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YTh2InN5

Alexandria ALEX

Alex-ID: agm005152883 · Space group: Cmc2_1 (#36)

Basic Information

Formula
YTh2InN5
Alex-ID
agm005152883
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
285.53
ų
Cell a
3.5907
Å
Cell b
7.2699
Å
Cell c
11.2878
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTh2InN5
Y
2.00 · 11.1%
Th
4.00 · 22.2%
In
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2400
eV/atom
Formation energy
-1.1670
eV/atom
Corrected total energy
-148.6865
eV
Raw total energy
-148.6864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
12.2514
Total magnetisation
0.9857
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

ThN3 YN Th3N4 In

Computed at

2023-01-17 02:54:21.828598

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: agm005152883).

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 agm005152883
data_agm005152883
_cell_length_a     3.59070
_cell_length_b     7.26986
_cell_length_c     11.28778
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.29758
_cell_volume       285.52807
_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 0.78086 0.56172 0.48917 1.00000
  Y2 Y 0.21914 0.43828 0.98917 1.00000
  Th1 Th 0.86898 0.73796 0.75792 1.00000
  Th2 Th 0.12447 0.24893 0.69694 1.00000
  Th3 Th 0.13102 0.26204 0.25792 1.00000
  Th4 Th 0.87553 0.75107 0.19694 1.00000
  In1 In 0.51005 0.02009 0.97910 1.00000
  In2 In 0.48995 0.97991 0.47910 1.00000
  N1 N 0.36839 0.73678 0.05935 1.00000
  N2 N 0.71028 0.42056 0.84350 1.00000
  N3 N 0.48870 0.97741 0.78628 1.00000
  N4 N 0.28953 0.57906 0.64951 1.00000
  N5 N 0.93916 0.87832 0.56221 1.00000
  N6 N 0.63161 0.26322 0.55935 1.00000
  N7 N 0.28972 0.57944 0.34350 1.00000
  N8 N 0.51130 0.02259 0.28628 1.00000
  N9 N 0.71047 0.42094 0.14951 1.00000
  N10 N 0.06084 0.12168 0.06221 1.00000
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