Navigation

HEAS Data Platform · Materials Science Database

Ac2Tm(CN3)2

Alexandria ALEX

Alex-ID: agm004578747 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Tm(CN3)2
Alex-ID
agm004578747
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.02
ų
Cell a
5.4047
Å
Cell b
5.5421
Å
Cell c
6.6215
Å
α angle
117.47
°
β angle
90.00
°
γ angle
119.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Tm(CN3)2
Ac
2.00 · 18.2%
Tm
1.00 · 9.1%
C
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1509
eV/atom
Formation energy
-1.0519
eV/atom
Corrected total energy
-90.4215
eV
Raw total energy
-90.4215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6604
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

AcN2 Ac2(CN2)3 TmN AcN

Computed at

2022-06-23 08:00:13.888462

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: agm004578747).

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 agm004578747
data_agm004578747
_cell_length_a     5.40471
_cell_length_b     5.54213
_cell_length_c     6.62154
_cell_angle_alpha  117.46834
_cell_angle_beta   90.00000
_cell_angle_gamma  119.18313
_cell_volume       147.02315
_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 0.71528 0.43057 0.19881 1.00000
  Ac2 Ac 0.28472 0.56943 0.80119 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  C1 C 0.93875 0.87750 0.74439 1.00000
  C2 C 0.06125 0.12250 0.25561 1.00000
  N1 N 0.77744 0.55488 0.66856 1.00000
  N2 N 0.19846 0.95925 0.22397 1.00000
  N3 N 0.23921 0.04075 0.77603 1.00000
  N4 N 0.80154 0.04075 0.77603 1.00000
  N5 N 0.76079 0.95925 0.22397 1.00000
  N6 N 0.22256 0.44512 0.33144 1.00000
Get direct link