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SrMg14W

Alexandria ALEX

Alex-ID: agm005291297 · Space group: Amm2 (#38)

Basic Information

Formula
SrMg14W
Alex-ID
agm005291297
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
375.20
ų
Cell a
6.4916
Å
Cell b
6.4916
Å
Cell c
10.4140
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMg14W
Sr
1.00 · 6.3%
Mg
14.00 · 87.5%
W
1.00 · 6.3%

Energy & Stability

Energy above hull
0.2381
eV/atom
Formation energy
0.2062
eV/atom
Corrected total energy
-33.6671
eV
Raw total energy
-33.6671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
8.5701
Total magnetisation
1.8300
μB

Additional Information

Prototype ID

ABC14_2_spg38

Decomposition

Sr2Mg17 Mg W

Computed at

2023-05-07 06:36:14.090717

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: agm005291297).

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 agm005291297
data_agm005291297
_cell_length_a     6.49158
_cell_length_b     6.49158
_cell_length_c     10.41404
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.24521
_cell_volume       375.20119
_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
  Sr1 Sr 0.81774 0.18226 0.50000 1.00000
  Mg1 Mg 0.83653 0.16347 0.00000 1.00000
  Mg2 Mg 0.33116 0.66884 0.00000 1.00000
  Mg3 Mg 0.32382 0.18305 0.50000 1.00000
  Mg4 Mg 0.32515 0.16216 0.00000 1.00000
  Mg5 Mg 0.81695 0.67618 0.50000 1.00000
  Mg6 Mg 0.83784 0.67485 0.00000 1.00000
  Mg7 Mg 0.18074 0.34178 0.25259 1.00000
  Mg8 Mg 0.18074 0.34178 0.74741 1.00000
  Mg9 Mg 0.65822 0.81926 0.25259 1.00000
  Mg10 Mg 0.65822 0.81926 0.74741 1.00000
  Mg11 Mg 0.66400 0.33600 0.23229 1.00000
  Mg12 Mg 0.66400 0.33600 0.76771 1.00000
  Mg13 Mg 0.18010 0.81990 0.27499 1.00000
  Mg14 Mg 0.18010 0.81990 0.72501 1.00000
  W1 W 0.34471 0.65529 0.50000 1.00000
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