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Ac2BeGe2

Alexandria ALEX

Alex-ID: agm005961337 · Space group: C2/m (#12)

Basic Information

Formula
Ac2BeGe2
Alex-ID
agm005961337
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
257.97
ų
Cell a
4.2244
Å
Cell b
6.2052
Å
Cell c
10.8880
Å
α angle
75.50
°
β angle
78.81
°
γ angle
70.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2BeGe2
Ac
4.00 · 40.0%
Be
2.00 · 20.0%
Ge
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
-0.5665
eV/atom
Corrected total energy
-48.0210
eV
Raw total energy
-48.0210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
5.9051
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C2_1401_spg12

Decomposition

AcBe13 Ac3(BeGe2)2 Ac4Ge3

Computed at

2023-08-03 10:36:51.303759

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: agm005961337).

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 agm005961337
data_agm005961337
_cell_length_a     4.22440
_cell_length_b     6.20524
_cell_length_c     10.88804
_cell_angle_alpha  75.50498
_cell_angle_beta   78.81411
_cell_angle_gamma  70.09938
_cell_volume       257.96503
_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 0.69702 0.24443 0.36154 1.00000
  Ac2 Ac 0.90582 0.28227 0.90609 1.00000
  Ac3 Ac 0.30298 0.75557 0.63846 1.00000
  Ac4 Ac 0.09418 0.71773 0.09391 1.00000
  Be1 Be 0.57283 0.17379 0.68054 1.00000
  Be2 Be 0.42717 0.82621 0.31946 1.00000
  Ge1 Ge 0.04057 0.32264 0.59623 1.00000
  Ge2 Ge 0.64478 0.85983 0.85060 1.00000
  Ge3 Ge 0.95943 0.67736 0.40377 1.00000
  Ge4 Ge 0.35522 0.14017 0.14940 1.00000
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