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YBeGa

Alexandria ALEX

Alex-ID: agm003043751 · Space group: Ima2 (#46)

Basic Information

Formula
YBeGa
Alex-ID
agm003043751
Elements
3
Sites
6
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
110.46
ų
Cell a
5.5140
Å
Cell b
4.2746
Å
Cell c
5.5144
Å
α angle
112.79
°
β angle
98.69
°
γ angle
67.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YBeGa
Y
2.00 · 33.3%
Be
2.00 · 33.3%
Ga
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1477
eV/atom
Formation energy
-0.3534
eV/atom
Corrected total energy
-28.5574
eV
Raw total energy
-28.5574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0544
eV
DOS at Fermi level
5.0167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_33_spg12

Decomposition

YBe13 Y3Ga5 YGa

Computed at

2015-04-25 13:46:38

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: agm003043751).

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 agm003043751
data_agm003043751
_cell_length_a     5.51398
_cell_length_b     4.27462
_cell_length_c     5.51437
_cell_angle_alpha  112.79383
_cell_angle_beta   98.68867
_cell_angle_gamma  67.20028
_cell_volume       110.46166
_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
  Y1 Y 0.28168 0.52774 0.43842 1.00000
  Y2 Y 0.73509 0.57380 0.98474 1.00000
  Be1 Be 0.87293 0.22715 0.42830 1.00000
  Be2 Be 0.72513 0.87418 0.57547 1.00000
  Ga1 Ga 0.32913 0.19952 0.82964 1.00000
  Ga2 Ga 0.12647 0.90214 0.03273 1.00000
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