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AgGeB

Alexandria ALEX

Alex-ID: agm003037726 · Space group: Cmcm (#63)

Basic Information

Formula
AgGeB
Alex-ID
agm003037726
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
199.21
ų
Cell a
9.0082
Å
Cell b
3.5627
Å
Cell c
6.2071
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgGeB
Ge
4.00 · 33.3%
B
4.00 · 33.3%
Ag
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3471
eV/atom
Formation energy
0.3471
eV/atom
Corrected total energy
-52.4186
eV
Raw total energy
-52.4186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0413
eV
DOS at Fermi level
1.5898
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1644_spg194

Decomposition

Ag Ge B

Computed at

2023-03-24 08:42:51.474416

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: agm003037726).

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 agm003037726
data_agm003037726
_cell_length_a     9.00817
_cell_length_b     3.56274
_cell_length_c     6.20711
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.20951
_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
  Ge1 Ge 0.24972 0.25000 0.13959 1.00000
  Ge2 Ge 0.25028 0.75000 0.63959 1.00000
  Ge3 Ge 0.75028 0.75000 0.86041 1.00000
  Ge4 Ge 0.74972 0.25000 0.36041 1.00000
  B1 B 0.74985 0.25000 0.68947 1.00000
  B2 B 0.75015 0.75000 0.18947 1.00000
  B3 B 0.25015 0.75000 0.31053 1.00000
  B4 B 0.24985 0.25000 0.81053 1.00000
  Ag1 Ag 0.00004 0.25000 0.74819 1.00000
  Ag2 Ag 0.49996 0.75000 0.24819 1.00000
  Ag3 Ag 0.99996 0.75000 0.25181 1.00000
  Ag4 Ag 0.50004 0.25000 0.75181 1.00000
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