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Pm2(MgCo)3

Alexandria ALEX

Alex-ID: agm010070293 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Pm2(MgCo)3
Alex-ID
agm010070293
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
160.17
ų
Cell a
11.7006
Å
Cell b
11.7006
Å
Cell c
11.7006
Å
α angle
164.04
°
β angle
158.67
°
γ angle
26.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2(MgCo)3
Pm
2.00 · 25.0%
Mg
3.00 · 37.5%
Co
3.00 · 37.5%

Energy & Stability

Energy above hull
0.3062
eV/atom
Formation energy
0.2087
eV/atom
Corrected total energy
-33.9870
eV
Raw total energy
-33.9870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
8.5398
Total magnetisation
0.0292
μB

Additional Information

Prototype ID

A2B3C3_60_spg42

Decomposition

Pm2MgCo2 Pm2Co17 PmMg3

Computed at

2024-07-18 19:26:28.681901

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: agm010070293).

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 agm010070293
data_agm010070293
_cell_length_a     11.70059
_cell_length_b     11.70059
_cell_length_c     11.70059
_cell_angle_alpha  164.03995
_cell_angle_beta   158.66755
_cell_angle_gamma  26.75508
_cell_volume       160.17315
_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 0.18953 0.18953 0.00000 1.00000
  Pm2 Pm 0.81047 0.81047 0.00000 1.00000
  Mg1 Mg 0.58862 0.08862 0.50000 1.00000
  Mg2 Mg 0.41138 0.91138 0.50000 1.00000
  Mg3 Mg 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.09359 0.59359 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  Co3 Co 0.90641 0.40641 0.50000 1.00000
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