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Pm2Er8Mg

Alexandria ALEX

Alex-ID: agm005992125 · Space group: Immm (#71)

Basic Information

Formula
Pm2Er8Mg
Alex-ID
agm005992125
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
347.84
ų
Cell a
5.4828
Å
Cell b
7.5373
Å
Cell c
9.6210
Å
α angle
113.06
°
β angle
106.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Er8Mg
Pm
2.00 · 18.2%
Er
8.00 · 72.7%
Mg
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1324
eV/atom
Formation energy
0.1096
eV/atom
Corrected total energy
-46.3934
eV
Raw total energy
-46.3934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
17.9758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_310_spg12

Decomposition

PmEr8 PmMg

Computed at

2023-09-27 05:45:50

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: agm005992125).

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 agm005992125
data_agm005992125
_cell_length_a     5.48283
_cell_length_b     7.53729
_cell_length_c     9.62098
_cell_angle_alpha  113.06114
_cell_angle_beta   106.55534
_cell_angle_gamma  90.00001
_cell_volume       347.83645
_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 0.19445 0.69445 0.38891 1.00000
  Pm2 Pm 0.80555 0.30555 0.61109 1.00000
  Er1 Er 0.63689 0.86489 0.27378 1.00000
  Er2 Er 0.36310 0.59113 0.72620 1.00000
  Er3 Er 0.17621 0.17618 0.35243 1.00000
  Er4 Er 0.00002 0.26197 0.00003 1.00000
  Er5 Er 0.82379 0.82382 0.64757 1.00000
  Er6 Er 0.63690 0.40887 0.27380 1.00000
  Er7 Er 0.36311 0.13511 0.72622 1.00000
  Er8 Er 0.99998 0.73803 0.99997 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
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