Navigation

HEAS Data Platform · Materials Science Database

Pm3ErC2

Alexandria ALEX

Alex-ID: agm005692223 · Space group: C2/m (#12)

Basic Information

Formula
Pm3ErC2
Alex-ID
agm005692223
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.27
ų
Cell a
3.6404
Å
Cell b
8.5028
Å
Cell c
9.9385
Å
α angle
89.51
°
β angle
79.45
°
γ angle
77.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3ErC2
Pm
6.00 · 50.0%
Er
2.00 · 16.7%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-0.1781
eV/atom
Corrected total energy
-76.6616
eV
Raw total energy
-76.6616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
8.4535
Total magnetisation
0.7394
μB

Additional Information

Prototype ID

AB2C3_993_spg12

Decomposition

Er2C Pm2C

Computed at

2023-08-07 09:05:59.210125

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: agm005692223).

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 agm005692223
data_agm005692223
_cell_length_a     3.64043
_cell_length_b     8.50277
_cell_length_c     9.93847
_cell_angle_alpha  89.51005
_cell_angle_beta   79.44680
_cell_angle_gamma  77.63884
_cell_volume       295.26760
_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 0.05911 0.08474 0.79704 1.00000
  Pm2 Pm 0.94089 0.91526 0.20296 1.00000
  Pm3 Pm 0.68912 0.66884 0.95293 1.00000
  Pm4 Pm 0.31088 0.33116 0.04707 1.00000
  Pm5 Pm 0.80984 0.82921 0.55111 1.00000
  Pm6 Pm 0.19016 0.17079 0.44889 1.00000
  Er1 Er 0.44133 0.41404 0.70330 1.00000
  Er2 Er 0.55867 0.58596 0.29670 1.00000
  C1 C 0.87603 0.38052 0.86742 1.00000
  C2 C 0.12397 0.61948 0.13258 1.00000
  C3 C 0.62241 0.13161 0.62358 1.00000
  C4 C 0.37759 0.86839 0.37642 1.00000
Get direct link