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YMg14B

Alexandria ALEX

Alex-ID: agm005268075 · Space group: P-6m2 (#187)

Basic Information

Formula
YMg14B
Alex-ID
agm005268075
Elements
3
Sites
16
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
355.67
ų
Cell a
6.4388
Å
Cell b
6.4388
Å
Cell c
9.9061
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YMg14B
Y
1.00 · 6.3%
Mg
14.00 · 87.5%
B
1.00 · 6.3%

Energy & Stability

Energy above hull
0.2386
eV/atom
Formation energy
0.1728
eV/atom
Corrected total energy
-32.7003
eV
Raw total energy
-32.7003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0603
eV
DOS at Fermi level
8.3775
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC14_2_spg38

Decomposition

YMg7 Mg YB2

Computed at

2023-05-07 00:49:14.864495

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: agm005268075).

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 agm005268075
data_agm005268075
_cell_length_a     6.43879
_cell_length_b     6.43879
_cell_length_c     9.90611
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       355.66598
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.01588 0.50794 0.00000 1.00000
  Mg2 Mg 0.98518 0.49259 0.50000 1.00000
  Mg3 Mg 0.49206 0.98412 0.00000 1.00000
  Mg4 Mg 0.50741 0.01482 0.50000 1.00000
  Mg5 Mg 0.49206 0.50794 0.00000 1.00000
  Mg6 Mg 0.50741 0.49259 0.50000 1.00000
  Mg7 Mg 0.15786 0.84214 0.27453 1.00000
  Mg8 Mg 0.15786 0.84214 0.72547 1.00000
  Mg9 Mg 0.15786 0.31571 0.27453 1.00000
  Mg10 Mg 0.15786 0.31571 0.72547 1.00000
  Mg11 Mg 0.68429 0.84214 0.27453 1.00000
  Mg12 Mg 0.68429 0.84214 0.72547 1.00000
  Mg13 Mg 0.66667 0.33333 0.23931 1.00000
  Mg14 Mg 0.66667 0.33333 0.76069 1.00000
  B1 B 0.00000 0.00000 0.50000 1.00000
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