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YMg14Ti

Alexandria ALEX

Alex-ID: agm005275136 · Space group: Amm2 (#38)

Basic Information

Formula
YMg14Ti
Alex-ID
agm005275136
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
372.33
ų
Cell a
6.4931
Å
Cell b
6.4931
Å
Cell c
10.3719
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YMg14Ti
Y
1.00 · 6.3%
Mg
14.00 · 87.5%
Ti
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0661
eV/atom
Formation energy
0.0410
eV/atom
Corrected total energy
-36.0262
eV
Raw total energy
-36.0262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2931
Total magnetisation
2.1784
μB

Additional Information

Prototype ID

ABC14_2_spg38

Decomposition

YMg7 Mg Ti

Computed at

2023-05-07 06:41:15.789534

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: agm005275136).

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 agm005275136
data_agm005275136
_cell_length_a     6.49309
_cell_length_b     6.49309
_cell_length_c     10.37186
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.62750
_cell_volume       372.33278
_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 0.82718 0.17282 0.50000 1.00000
  Mg1 Mg 0.83406 0.16594 0.00000 1.00000
  Mg2 Mg 0.33131 0.66869 0.00000 1.00000
  Mg3 Mg 0.33015 0.17624 0.50000 1.00000
  Mg4 Mg 0.33013 0.16433 0.00000 1.00000
  Mg5 Mg 0.82376 0.66985 0.50000 1.00000
  Mg6 Mg 0.83567 0.66987 0.00000 1.00000
  Mg7 Mg 0.17219 0.33636 0.24985 1.00000
  Mg8 Mg 0.17219 0.33636 0.75015 1.00000
  Mg9 Mg 0.66364 0.82781 0.24985 1.00000
  Mg10 Mg 0.66364 0.82781 0.75015 1.00000
  Mg11 Mg 0.66702 0.33298 0.24414 1.00000
  Mg12 Mg 0.66702 0.33298 0.75586 1.00000
  Mg13 Mg 0.17362 0.82638 0.26177 1.00000
  Mg14 Mg 0.17362 0.82638 0.73823 1.00000
  Ti1 Ti 0.33482 0.66518 0.50000 1.00000
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