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Mg2Zr4Pa

Alexandria ALEX

Alex-ID: agm005964570 · Space group: C2/m (#12)

Basic Information

Formula
Mg2Zr4Pa
Alex-ID
agm005964570
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.20
ų
Cell a
3.1084
Å
Cell b
3.0969
Å
Cell c
19.0563
Å
α angle
92.16
°
β angle
94.68
°
γ angle
62.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Zr4Pa
Mg
2.00 · 28.6%
Zr
4.00 · 57.1%
Pa
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0789
eV/atom
Formation energy
0.0628
eV/atom
Corrected total energy
-46.4410
eV
Raw total energy
-46.4410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_847_spg8

Decomposition

Mg3Zr4 Zr Pa

Computed at

2023-10-13 20:08:55

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: agm005964570).

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 agm005964570
data_agm005964570
_cell_length_a     3.10839
_cell_length_b     3.09692
_cell_length_c     19.05630
_cell_angle_alpha  92.15711
_cell_angle_beta   94.67814
_cell_angle_gamma  62.51558
_cell_volume       162.19769
_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 0.78561 0.50000 0.57122 1.00000
  Mg2 Mg 0.21439 0.50000 0.42878 1.00000
  Zr1 Zr 0.92796 0.50000 0.85593 1.00000
  Zr2 Zr 0.64318 0.00000 0.28636 1.00000
  Zr3 Zr 0.07204 0.50000 0.14407 1.00000
  Zr4 Zr 0.35682 1.00000 0.71364 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
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