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Ac3Cr2Ge9

Alexandria ALEX

Alex-ID: agm005608779 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Ac3Cr2Ge9
Alex-ID
agm005608779
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
307.86
ų
Cell a
6.5075
Å
Cell b
6.5075
Å
Cell c
8.3944
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Cr2Ge9
Ac
3.00 · 21.4%
Cr
2.00 · 14.3%
Ge
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1331
eV/atom
Formation energy
-0.3073
eV/atom
Corrected total energy
-77.4305
eV
Raw total energy
-77.4305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8911
Total magnetisation
5.4927
μB

Additional Information

Prototype ID

A2B3C9_5_spg164

Decomposition

Cr3Ge AcGe2 Ge

Computed at

2023-06-14 00:25:17.648699

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: agm005608779).

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 agm005608779
data_agm005608779
_cell_length_a     6.50749
_cell_length_b     6.50749
_cell_length_c     8.39442
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       307.85605
_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 0.66667 0.33333 0.67018 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.33333 0.66667 0.32982 1.00000
  Cr1 Cr 0.66667 0.33333 0.20570 1.00000
  Cr2 Cr 0.33333 0.66667 0.79430 1.00000
  Ge1 Ge 0.14176 0.85824 0.63607 1.00000
  Ge2 Ge 0.14176 0.28352 0.63607 1.00000
  Ge3 Ge 0.50000 0.50000 0.00000 1.00000
  Ge4 Ge 0.85824 0.71648 0.36393 1.00000
  Ge5 Ge 0.28352 0.14176 0.36393 1.00000
  Ge6 Ge 0.71648 0.85824 0.63607 1.00000
  Ge7 Ge 0.85824 0.14176 0.36393 1.00000
  Ge8 Ge 0.00000 0.50000 0.00000 1.00000
  Ge9 Ge 0.50000 0.00000 0.00000 1.00000
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