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CePm2Dy3N6

Alexandria ALEX

Alex-ID: agm044199072 · Space group: C2/m (#12)

Basic Information

Formula
CePm2Dy3N6
Alex-ID
agm044199072
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
187.07
ų
Cell a
6.1184
Å
Cell b
6.1184
Å
Cell c
6.1193
Å
α angle
80.40
°
β angle
80.40
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm2Dy3N6
Ce
1.00 · 8.3%
Pm
2.00 · 16.7%
Dy
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-1.7723
eV/atom
Corrected total energy
-98.2290
eV
Raw total energy
-98.2290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

CePm5N6 CeDy5N6

Computed at

2024-10-16 06:02:08.786145

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: agm044199072).

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 agm044199072
data_agm044199072
_cell_length_a     6.11841
_cell_length_b     6.11841
_cell_length_c     6.11933
_cell_angle_alpha  80.39909
_cell_angle_beta   80.39909
_cell_angle_gamma  119.98028
_cell_volume       187.06787
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.66662 0.33338 0.00000 1.00000
  Pm2 Pm 0.33338 0.66662 0.00000 1.00000
  Dy1 Dy 0.83379 0.16621 0.50000 1.00000
  Dy2 Dy 0.16621 0.83379 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  N1 N 0.59043 0.91475 0.25574 1.00000
  N2 N 0.76031 0.76031 0.74652 1.00000
  N3 N 0.40957 0.08525 0.74426 1.00000
  N4 N 0.91475 0.59043 0.25574 1.00000
  N5 N 0.23969 0.23969 0.25348 1.00000
  N6 N 0.08525 0.40957 0.74426 1.00000
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