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TmHfMgN3

Alexandria ALEX

Alex-ID: agm050478483 · Space group: P2_1/m (#11)

Basic Information

Formula
TmHfMgN3
Alex-ID
agm050478483
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
147.15
ų
Cell a
3.2700
Å
Cell b
5.7162
Å
Cell c
7.8724
Å
α angle
89.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmHfMgN3
Tm
2.00 · 16.7%
Hf
2.00 · 16.7%
Mg
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-1.7457
eV/atom
Corrected total energy
-100.7024
eV
Raw total energy
-100.7024
eV

Electronic Structure

Indirect band gap
1.0669
eV
Direct band gap
1.0669
eV
DOS at Fermi level
-0.0038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_338_spg11

Decomposition

HfMgN2 TmN

Computed at

2024-11-10 12:05:26.023332

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: agm050478483).

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 agm050478483
data_agm050478483
_cell_length_a     3.26996
_cell_length_b     5.71615
_cell_length_c     7.87244
_cell_angle_alpha  89.99069
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       147.14838
_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
  Tm1 Tm 0.25000 0.08243 0.82152 1.00000
  Tm2 Tm 0.75000 0.91757 0.17848 1.00000
  Hf1 Hf 0.25000 0.41576 0.18004 1.00000
  Hf2 Hf 0.75000 0.58424 0.81996 1.00000
  Mg1 Mg 0.25000 0.74842 0.50388 1.00000
  Mg2 Mg 0.75000 0.25158 0.49612 1.00000
  N1 N 0.75000 0.57257 0.32426 1.00000
  N2 N 0.25000 0.42743 0.67574 1.00000
  N3 N 0.25000 0.10014 0.32975 1.00000
  N4 N 0.75000 0.89986 0.67025 1.00000
  N5 N 0.75000 0.26675 0.00467 1.00000
  N6 N 0.25000 0.73325 0.99533 1.00000
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