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MgPdW

Alexandria ALEX

Alex-ID: agm003100545 · Space group: P3m1 (#156)

Basic Information

Formula
MgPdW
Alex-ID
agm003100545
Elements
3
Sites
6
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
97.90
ų
Cell a
4.4364
Å
Cell b
4.4363
Å
Cell c
5.7440
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgPdW
Mg
2.00 · 33.3%
Pd
2.00 · 33.3%
W
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5375
eV/atom
Formation energy
0.0414
eV/atom
Corrected total energy
-39.2330
eV
Raw total energy
-39.2330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1532
eV
DOS at Fermi level
3.2332
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

MgPd W

Computed at

2015-04-15 00:21:43

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: agm003100545).

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 agm003100545
data_agm003100545
_cell_length_a     4.43645
_cell_length_b     4.43632
_cell_length_c     5.74401
_cell_angle_alpha  90.00086
_cell_angle_beta   90.00053
_cell_angle_gamma  59.99754
_cell_volume       97.90249
_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
  Mg1 Mg 0.60794 0.02346 0.61322 1.00000
  Mg2 Mg 0.27462 0.69010 0.92910 1.00000
  Pd1 Pd 0.94132 0.35674 0.78414 1.00000
  Pd2 Pd 0.27464 0.69007 0.43558 1.00000
  W1 W 0.94131 0.35674 0.26762 1.00000
  W2 W 0.60797 0.02340 0.12870 1.00000
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