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Pm2Er2Sn2C

Alexandria ALEX

Alex-ID: agm022425667 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pm2Er2Sn2C
Alex-ID
agm022425667
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
187.30
ų
Cell a
8.8415
Å
Cell b
8.8415
Å
Cell c
8.8415
Å
α angle
148.57
°
β angle
148.57
°
γ angle
45.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Er2Sn2C
Pm
2.00 · 28.6%
Er
2.00 · 28.6%
Sn
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7189
eV/atom
Corrected total energy
-40.8839
eV
Raw total energy
-40.8839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2093
eV
DOS at Fermi level
0.4112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_520_spg69

Decomposition

Pm2Er2Sn2C

Computed at

2024-08-25 16:44:49.852277

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: agm022425667).

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 agm022425667
data_agm022425667
_cell_length_a     8.84150
_cell_length_b     8.84150
_cell_length_c     8.84150
_cell_angle_alpha  148.57446
_cell_angle_beta   148.57446
_cell_angle_gamma  45.03806
_cell_volume       187.30054
_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 0.16045 0.16045 0.00000 1.00000
  Pm2 Pm 0.83955 0.83955 0.00000 1.00000
  Er1 Er 0.00000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.36350 0.36350 0.00000 1.00000
  Sn2 Sn 0.63650 0.63650 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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