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MgPaCo

Alexandria ALEX

Alex-ID: agm003604385 · Space group: Cmcm (#63)

Basic Information

Formula
MgPaCo
Alex-ID
agm003604385
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
129.69
ų
Cell a
3.7064
Å
Cell b
5.0172
Å
Cell c
7.2195
Å
α angle
90.01
°
β angle
104.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgPaCo
Mg
2.00 · 33.3%
Pa
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2556
eV/atom
Formation energy
-0.0380
eV/atom
Corrected total energy
-36.6618
eV
Raw total energy
-36.6618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
6.3201
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

ABC_586_spg12

Decomposition

PaCo Mg

Computed at

2022-03-15 12:58:40.137463

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: agm003604385).

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 agm003604385
data_agm003604385
_cell_length_a     3.70641
_cell_length_b     5.01723
_cell_length_c     7.21952
_cell_angle_alpha  90.00608
_cell_angle_beta   104.97386
_cell_angle_gamma  90.00049
_cell_volume       129.69482
_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 0.44630 0.24999 0.89090 1.00000
  Mg2 Mg 0.55370 0.75001 0.10910 1.00000
  Pa1 Pa 0.81896 0.75001 0.63746 1.00000
  Pa2 Pa 0.18104 0.24999 0.36254 1.00000
  Co1 Co 0.18229 0.74999 0.36424 1.00000
  Co2 Co 0.81771 0.25001 0.63576 1.00000
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