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Ac4GePbN

Alexandria ALEX

Alex-ID: agm005048846 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ac4GePbN
Alex-ID
agm005048846
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
465.82
ų
Cell a
7.2023
Å
Cell b
7.2506
Å
Cell c
9.6197
Å
α angle
90.00
°
β angle
111.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4GePbN
Ac
8.00 · 57.1%
Ge
2.00 · 14.3%
Pb
2.00 · 14.3%
N
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0626
eV/atom
Formation energy
-0.7492
eV/atom
Corrected total energy
-75.9133
eV
Raw total energy
-75.9133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.9263
Total magnetisation
-0.0021
μB

Additional Information

Prototype ID

ABCD4_44_spg63

Decomposition

Ac5Pb3N Ac4Ge3 AcN Ac

Computed at

2022-07-15 19:00:09.036269

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: agm005048846).

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 agm005048846
data_agm005048846
_cell_length_a     7.20231
_cell_length_b     7.25063
_cell_length_c     9.61968
_cell_angle_alpha  90.00000
_cell_angle_beta   111.98432
_cell_angle_gamma  90.00000
_cell_volume       465.82393
_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 0.93737 0.25000 0.87474 1.00000
  Ac2 Ac 0.41694 0.75000 0.83387 1.00000
  Ac3 Ac 0.06263 0.75000 0.12526 1.00000
  Ac4 Ac 0.58306 0.25000 0.16613 1.00000
  Ac5 Ac 0.50000 0.50000 0.50000 1.00000
  Ac6 Ac 0.00000 0.00000 0.50000 1.00000
  Ac7 Ac 0.50000 0.00000 0.50000 1.00000
  Ac8 Ac 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.11714 0.25000 0.23429 1.00000
  Ge2 Ge 0.88286 0.75000 0.76571 1.00000
  Pb1 Pb 0.60982 0.75000 0.21963 1.00000
  Pb2 Pb 0.39018 0.25000 0.78037 1.00000
  N1 N 0.27729 0.75000 0.55459 1.00000
  N2 N 0.72271 0.25000 0.44541 1.00000
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