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Pm4MgCo2

Alexandria ALEX

Alex-ID: agm006043871 · Space group: C2/c (#15)

Basic Information

Formula
Pm4MgCo2
Alex-ID
agm006043871
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
377.80
ų
Cell a
5.3795
Å
Cell b
5.9879
Å
Cell c
13.1844
Å
α angle
87.76
°
β angle
95.07
°
γ angle
116.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4MgCo2
Pm
8.00 · 57.1%
Mg
2.00 · 14.3%
Co
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1714
eV/atom
Formation energy
0.0584
eV/atom
Corrected total energy
-68.8718
eV
Raw total energy
-68.8718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0270
eV
DOS at Fermi level
12.3035
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2869_spg15

Decomposition

Pm4MgCo PmMg3 PmCo

Computed at

2023-10-13 20:03:17

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: agm006043871).

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 agm006043871
data_agm006043871
_cell_length_a     5.37948
_cell_length_b     5.98793
_cell_length_c     13.18438
_cell_angle_alpha  87.75980
_cell_angle_beta   95.06855
_cell_angle_gamma  116.73652
_cell_volume       377.80473
_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
  Pm1 Pm 0.76591 0.59889 0.10966 1.00000
  Pm2 Pm 0.83246 0.59807 0.39012 1.00000
  Pm3 Pm 0.23409 0.40111 0.89034 1.00000
  Pm4 Pm 0.16754 0.40193 0.60988 1.00000
  Pm5 Pm 0.88758 0.77521 0.75012 1.00000
  Pm6 Pm 0.11242 0.22479 0.24988 1.00000
  Pm7 Pm 0.50000 0.00000 0.00000 1.00000
  Pm8 Pm 0.50000 0.00000 0.50000 1.00000
  Mg1 Mg 0.58498 0.16929 0.74984 1.00000
  Mg2 Mg 0.41502 0.83071 0.25016 1.00000
  Co1 Co 0.31579 0.52569 0.41772 1.00000
  Co2 Co 0.79017 0.47414 0.91767 1.00000
  Co3 Co 0.20983 0.52586 0.08233 1.00000
  Co4 Co 0.68421 0.47431 0.58228 1.00000
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