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AcTaMnGe2

Alexandria ALEX

Alex-ID: agm005016932 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
AcTaMnGe2
Alex-ID
agm005016932
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
106.22
ų
Cell a
4.1661
Å
Cell b
4.1661
Å
Cell c
6.7919
Å
α angle
107.86
°
β angle
107.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTaMnGe2
Ac
1.00 · 20.0%
Ta
1.00 · 20.0%
Mn
1.00 · 20.0%
Ge
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1283
eV/atom
Formation energy
-0.3730
eV/atom
Corrected total energy
-36.2303
eV
Raw total energy
-36.2303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8705
Total magnetisation
2.4658
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Ta2Mn3Ge Ac3Ge5 Ta5Ge3 TaMn

Computed at

2022-07-04 14:59:58.965617

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: agm005016932).

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 agm005016932
data_agm005016932
_cell_length_a     4.16612
_cell_length_b     4.16612
_cell_length_c     6.79187
_cell_angle_alpha  107.86042
_cell_angle_beta   107.86042
_cell_angle_gamma  90.00000
_cell_volume       106.21756
_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 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.25000 0.75000 0.50000 1.00000
  Mn1 Mn 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.62120 0.62120 0.24239 1.00000
  Ge2 Ge 0.37880 0.37880 0.75761 1.00000
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