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YTmN2

Alexandria ALEX

Alex-ID: agm077350702 · Space group: C2/m (#12)

Basic Information

Formula
YTmN2
Alex-ID
agm077350702
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
172.93
ų
Cell a
9.1021
Å
Cell b
9.1021
Å
Cell c
5.9601
Å
α angle
70.89
°
β angle
109.11
°
γ angle
158.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTmN2
Y
3.00 · 25.0%
Tm
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-1.9406
eV/atom
Corrected total energy
-103.8063
eV
Raw total energy
-103.8063
eV

Electronic Structure

Indirect band gap
0.2680
eV
Direct band gap
0.7508
eV
DOS at Fermi level
0.2755
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_12388_spg12

Decomposition

TmN YN

Computed at

2025-03-12 02:14:49

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: agm077350702).

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 agm077350702
data_agm077350702
_cell_length_a     9.10206
_cell_length_b     9.10206
_cell_length_c     5.96013
_cell_angle_alpha  70.89175
_cell_angle_beta   109.10825
_cell_angle_gamma  158.19380
_cell_volume       172.93158
_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 0.16651 0.83349 0.50064 1.00000
  Y2 Y 0.83349 0.16651 0.49936 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.66691 0.33309 0.99920 1.00000
  Tm2 Tm 0.33309 0.66691 0.00080 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  N1 N 0.58362 0.41638 0.25141 1.00000
  N2 N 0.24881 0.75119 0.24193 1.00000
  N3 N 0.91698 0.08302 0.25151 1.00000
  N4 N 0.08302 0.91698 0.74849 1.00000
  N5 N 0.75119 0.24881 0.75807 1.00000
  N6 N 0.41638 0.58362 0.74859 1.00000
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