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AcMnGeN

Alexandria ALEX

Alex-ID: agm019388373 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
AcMnGeN
Alex-ID
agm019388373
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
142.20
ų
Cell a
3.9562
Å
Cell b
3.9562
Å
Cell c
9.0853
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcMnGeN
Ac
2.00 · 25.0%
Mn
2.00 · 25.0%
Ge
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-0.7222
eV/atom
Corrected total energy
-57.4735
eV
Raw total energy
-57.4735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
5.1345
Total magnetisation
3.4434
μB

Additional Information

Prototype ID

ABCD_60_spg129

Decomposition

Mn3Ge Ac(Mn2Ge)2 Ac3Ge5 Ac2MnN4

Computed at

2024-11-08 02:00:02.307574

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: agm019388373).

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 agm019388373
data_agm019388373
_cell_length_a     3.95624
_cell_length_b     3.95624
_cell_length_c     9.08526
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       142.20090
_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 0.50000 0.00000 0.84419 1.00000
  Ac2 Ac 0.00000 0.50000 0.15581 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.50000 0.00000 0.34478 1.00000
  Ge2 Ge 0.00000 0.50000 0.65522 1.00000
  N1 N 0.00000 0.50000 0.87316 1.00000
  N2 N 0.50000 0.00000 0.12684 1.00000
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