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AcTmGaN3

Alexandria ALEX

Alex-ID: agm005042010 · Space group: P2_1/m (#11)

Basic Information

Formula
AcTmGaN3
Alex-ID
agm005042010
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
200.52
ų
Cell a
3.5097
Å
Cell b
7.4985
Å
Cell c
7.7674
Å
α angle
101.21
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTmGaN3
Ac
2.00 · 16.7%
Tm
2.00 · 16.7%
Ga
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1645
eV/atom
Formation energy
-1.1637
eV/atom
Corrected total energy
-84.8974
eV
Raw total energy
-84.8974
eV

Electronic Structure

Indirect band gap
1.1741
eV
Direct band gap
1.1741
eV
DOS at Fermi level
-0.0014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_375_spg11

Decomposition

Ac2GaN3 TmN GaN

Computed at

2022-07-08 15:08:08.651904

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: agm005042010).

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 agm005042010
data_agm005042010
_cell_length_a     3.50970
_cell_length_b     7.49854
_cell_length_c     7.76736
_cell_angle_alpha  101.21404
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.51543
_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
  Ac1 Ac 0.25000 0.19171 0.20144 1.00000
  Ac2 Ac 0.75000 0.80829 0.79856 1.00000
  Tm1 Tm 0.25000 0.64525 0.14689 1.00000
  Tm2 Tm 0.75000 0.35475 0.85311 1.00000
  Ga1 Ga 0.25000 0.10225 0.61115 1.00000
  Ga2 Ga 0.75000 0.89775 0.38885 1.00000
  N1 N 0.75000 0.86524 0.13788 1.00000
  N2 N 0.25000 0.13476 0.86212 1.00000
  N3 N 0.25000 0.83353 0.49150 1.00000
  N4 N 0.75000 0.16647 0.50850 1.00000
  N5 N 0.75000 0.42309 0.14577 1.00000
  N6 N 0.25000 0.57691 0.85423 1.00000
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