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Ce3Pm2ErSe6

Alexandria ALEX

Alex-ID: agm035923698 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Pm2ErSe6
Alex-ID
agm035923698
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.89
ų
Cell a
9.3513
Å
Cell b
9.3513
Å
Cell c
8.3749
Å
α angle
76.69
°
β angle
103.31
°
γ angle
154.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Pm2ErSe6
Ce
3.00 · 25.0%
Pm
2.00 · 16.7%
Er
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-1.8092
eV/atom
Corrected total energy
-74.5199
eV
Raw total energy
-74.5199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
19.7520
Total magnetisation
3.0540
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

CePm3Se4 Ce2Pm3Se5 Ce2ErSe3

Computed at

2024-12-12 01:41:08

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: agm035923698).

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 agm035923698
data_agm035923698
_cell_length_a     9.35129
_cell_length_b     9.35129
_cell_length_c     8.37494
_cell_angle_alpha  76.68695
_cell_angle_beta   103.31305
_cell_angle_gamma  154.27460
_cell_volume       308.89253
_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
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.16892 0.83108 0.33426 1.00000
  Ce3 Ce 0.83108 0.16892 0.66574 1.00000
  Pm1 Pm 0.16680 0.83320 0.83420 1.00000
  Pm2 Pm 0.83320 0.16680 0.16580 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.66190 0.33810 0.58175 1.00000
  Se2 Se 0.33320 0.66680 0.91688 1.00000
  Se3 Se 0.33810 0.66190 0.41825 1.00000
  Se4 Se 0.00082 0.99918 0.26126 1.00000
  Se5 Se 0.99918 0.00082 0.73874 1.00000
  Se6 Se 0.66680 0.33320 0.08312 1.00000
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