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MgPdW

Alexandria ALEX

Alex-ID: agm003100549 · Space group: P1 (#1)

Basic Information

Formula
MgPdW
Alex-ID
agm003100549
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
98.81
ų
Cell a
5.1289
Å
Cell b
2.7676
Å
Cell c
7.1796
Å
α angle
87.43
°
β angle
103.73
°
γ angle
88.23
°

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
0.5525
eV/atom
Formation energy
0.0563
eV/atom
Corrected total energy
-39.1432
eV
Raw total energy
-39.1432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1183
eV
DOS at Fermi level
3.7340
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_706_spg6

Decomposition

MgPd W

Computed at

2015-04-15 00:42:29

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: agm003100549).

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 agm003100549
data_agm003100549
_cell_length_a     5.12893
_cell_length_b     2.76762
_cell_length_c     7.17960
_cell_angle_alpha  87.42792
_cell_angle_beta   103.73326
_cell_angle_gamma  88.23408
_cell_volume       98.81021
_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 0.15530 0.14664 0.51227 1.00000
  Mg2 Mg 0.98153 0.10785 0.86207 1.00000
  Pd1 Pd 0.93300 0.69019 0.19159 1.00000
  Pd2 Pd 0.66408 0.67676 0.53087 1.00000
  W1 W 0.43116 0.24609 0.19104 1.00000
  W2 W 0.48273 0.58968 0.87051 1.00000
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