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YTm2N3

Alexandria ALEX

Alex-ID: agm033403531 · Space group: C2/m (#12)

Basic Information

Formula
YTm2N3
Alex-ID
agm033403531
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.99
ų
Cell a
7.6650
Å
Cell b
7.6650
Å
Cell c
6.8585
Å
α angle
77.07
°
β angle
77.07
°
γ angle
25.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTm2N3
Y
2.00 · 16.7%
Tm
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-1.9649
eV/atom
Corrected total energy
-102.1058
eV
Raw total energy
-102.1058
eV

Electronic Structure

Indirect band gap
0.1427
eV
Direct band gap
0.4529
eV
DOS at Fermi level
0.5076
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_32_spg12

Decomposition

TmN YN

Computed at

2024-11-17 04:09:23.550936

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: agm033403531).

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 agm033403531
data_agm033403531
_cell_length_a     7.66499
_cell_length_b     7.66499
_cell_length_c     6.85851
_cell_angle_alpha  77.07127
_cell_angle_beta   77.07127
_cell_angle_gamma  25.84754
_cell_volume       170.98682
_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 0.83377 0.83377 0.83234 1.00000
  Y2 Y 0.16623 0.16623 0.16766 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.50000 0.50000 0.00000 1.00000
  Tm3 Tm 0.83395 0.83395 0.33376 1.00000
  Tm4 Tm 0.16605 0.16605 0.66624 1.00000
  N1 N 0.33385 0.33385 0.57939 1.00000
  N2 N 0.66517 0.66517 0.91383 1.00000
  N3 N 0.66615 0.66615 0.42061 1.00000
  N4 N 0.99882 0.99882 0.25101 1.00000
  N5 N 0.00118 0.00118 0.74899 1.00000
  N6 N 0.33483 0.33483 0.08617 1.00000
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