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PmEr3C2

Alexandria ALEX

Alex-ID: agm005698390 · Space group: R-3m (#166)

Basic Information

Formula
PmEr3C2
Alex-ID
agm005698390
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
275.26
ų
Cell a
12.9894
Å
Cell b
12.9893
Å
Cell c
7.4283
Å
α angle
28.94
°
β angle
28.94
°
γ angle
32.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmEr3C2
Pm
2.00 · 16.7%
Er
6.00 · 50.0%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-0.2651
eV/atom
Corrected total energy
-76.9549
eV
Raw total energy
-76.9549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
9.1120
Total magnetisation
-1.7256
μB

Additional Information

Prototype ID

AB2C3_243_spg166

Decomposition

Er2C Pm2C

Computed at

2023-08-07 10:12:57.001226

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: agm005698390).

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 agm005698390
data_agm005698390
_cell_length_a     12.98941
_cell_length_b     12.98935
_cell_length_c     7.42830
_cell_angle_alpha  28.93667
_cell_angle_beta   28.93664
_cell_angle_gamma  32.11879
_cell_volume       275.26311
_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 0.24614 0.24615 0.25334 1.00000
  Pm2 Pm 0.75386 0.75385 0.74666 1.00000
  Er1 Er 0.26115 0.76486 0.73552 1.00000
  Er2 Er 0.76486 0.26115 0.73552 1.00000
  Er3 Er 0.26121 0.26120 0.74274 1.00000
  Er4 Er 0.23514 0.73885 0.26448 1.00000
  Er5 Er 0.73885 0.23514 0.26448 1.00000
  Er6 Er 0.73879 0.73880 0.25726 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.50000 0.00000 0.00000 1.00000
  C3 C 0.50000 0.50000 0.00000 1.00000
  C4 C 0.00000 0.50000 0.00000 1.00000
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