Navigation

HEAS Data Platform · Materials Science Database

PmErMg4

Alexandria ALEX

Alex-ID: agm005778266 · Space group: C2/m (#12)

Basic Information

Formula
PmErMg4
Alex-ID
agm005778266
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.80
ų
Cell a
3.4443
Å
Cell b
7.1108
Å
Cell c
8.6083
Å
α angle
122.52
°
β angle
78.46
°
γ angle
75.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmErMg4
Pm
1.00 · 16.7%
Er
1.00 · 16.7%
Mg
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0595
eV/atom
Formation energy
-0.0441
eV/atom
Corrected total energy
-15.9566
eV
Raw total energy
-15.9566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
6.9270
Total magnetisation
0.2627
μB

Additional Information

Prototype ID

ABC4_1592_spg12

Decomposition

PmMg3 ErMg

Computed at

2023-07-29 06:50:03.896287

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: agm005778266).

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 agm005778266
data_agm005778266
_cell_length_a     3.44433
_cell_length_b     7.11081
_cell_length_c     8.60829
_cell_angle_alpha  122.52246
_cell_angle_beta   78.45957
_cell_angle_gamma  75.98417
_cell_volume       157.79844
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.84302 0.48007 0.83388 1.00000
  Mg2 Mg 0.33270 0.99288 0.34173 1.00000
  Mg3 Mg 0.15698 0.51993 0.16612 1.00000
  Mg4 Mg 0.66730 0.00712 0.65827 1.00000
Get direct link