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Ac2Th4Ge3N2

Alexandria ALEX

Alex-ID: agm004489201 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ac2Th4Ge3N2
Alex-ID
agm004489201
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
294.30
ų
Cell a
4.8101
Å
Cell b
4.8101
Å
Cell c
13.1668
Å
α angle
100.52
°
β angle
100.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Th4Ge3N2
Ac
2.00 · 18.2%
Th
4.00 · 36.4%
Ge
3.00 · 27.3%
N
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0856
eV/atom
Formation energy
-1.0044
eV/atom
Corrected total energy
-78.7122
eV
Raw total energy
-78.7122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
6.8456
Total magnetisation
0.2319
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

Th3Ge2 Ac4Ge3 ThN ThGe

Computed at

2022-06-18 03:04:32.626246

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: agm004489201).

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 agm004489201
data_agm004489201
_cell_length_a     4.81011
_cell_length_b     4.81011
_cell_length_c     13.16676
_cell_angle_alpha  100.52479
_cell_angle_beta   100.52479
_cell_angle_gamma  90.00000
_cell_volume       294.30152
_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 0.30150 0.30150 0.60301 1.00000
  Ac2 Ac 0.69850 0.69850 0.39699 1.00000
  Th1 Th 0.42229 0.92229 0.84457 1.00000
  Th2 Th 0.92229 0.42229 0.84457 1.00000
  Th3 Th 0.07771 0.57771 0.15543 1.00000
  Th4 Th 0.57771 0.07771 0.15543 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.16727 0.16727 0.33454 1.00000
  Ge3 Ge 0.83273 0.83273 0.66546 1.00000
  N1 N 0.40509 0.40509 0.81017 1.00000
  N2 N 0.59491 0.59491 0.18983 1.00000
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