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YTmN2

Alexandria ALEX

Alex-ID: agm081133859 · Space group: C2 (#5)

Basic Information

Formula
YTmN2
Alex-ID
agm081133859
Elements
3
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
172.84
ų
Cell a
5.9602
Å
Cell b
5.9602
Å
Cell c
5.9593
Å
α angle
80.40
°
β angle
99.60
°
γ angle
60.00
°

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
0.0042
eV/atom
Formation energy
-1.9433
eV/atom
Corrected total energy
-103.8377
eV
Raw total energy
-103.8377
eV

Electronic Structure

Indirect band gap
0.4542
eV
Direct band gap
0.9775
eV
DOS at Fermi level
0.0291
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_11054_spg164

Decomposition

TmN YN

Computed at

2025-02-28 04:48:45

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: agm081133859).

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 agm081133859
data_agm081133859
_cell_length_a     5.96022
_cell_length_b     5.96022
_cell_length_c     5.95932
_cell_angle_alpha  80.40366
_cell_angle_beta   99.59634
_cell_angle_gamma  59.99578
_cell_volume       172.83893
_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 0.11999 0.11999 0.00000 1.00000
  Y2 Y 0.28720 0.28720 0.50000 1.00000
  Y3 Y 0.78694 0.78694 0.00000 1.00000
  Tm1 Tm 0.45408 0.45408 0.00000 1.00000
  Tm2 Tm 0.61974 0.61974 0.50000 1.00000
  Tm3 Tm 0.95349 0.95349 0.50000 1.00000
  N1 N 0.70315 0.20733 0.74847 1.00000
  N2 N 0.86467 0.36971 0.25191 1.00000
  N3 N 0.36971 0.86467 0.74809 1.00000
  N4 N 0.54074 0.03643 0.25167 1.00000
  N5 N 0.03643 0.54074 0.74833 1.00000
  N6 N 0.20733 0.70315 0.25153 1.00000
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