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Pm3Nd2ErSe6

Alexandria ALEX

Alex-ID: agm045438080 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Nd2ErSe6
Alex-ID
agm045438080
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
310.24
ų
Cell a
7.2521
Å
Cell b
7.2521
Å
Cell c
7.2388
Å
α angle
80.44
°
β angle
99.56
°
γ angle
59.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Nd2ErSe6
Pm
3.00 · 25.0%
Nd
2.00 · 16.7%
Er
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-1.8107
eV/atom
Corrected total energy
-71.0310
eV
Raw total energy
-71.0310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
5.3421
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Pm3NdSe4 NdErSe2

Computed at

2025-01-03 11:31:31

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: agm045438080).

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 agm045438080
data_agm045438080
_cell_length_a     7.25212
_cell_length_b     7.25212
_cell_length_c     7.23883
_cell_angle_alpha  80.44256
_cell_angle_beta   99.55744
_cell_angle_gamma  59.79750
_cell_volume       310.24288
_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 0.17376 0.17376 0.00000 1.00000
  Pm2 Pm 0.82624 0.82624 0.00000 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.33258 0.33258 0.50000 1.00000
  Nd2 Nd 0.66742 0.66742 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.40331 0.91840 0.74496 1.00000
  Se2 Se 0.23831 0.76169 0.24953 1.00000
  Se3 Se 0.59669 0.08160 0.25504 1.00000
  Se4 Se 0.08160 0.59669 0.74496 1.00000
  Se5 Se 0.76169 0.23831 0.75047 1.00000
  Se6 Se 0.91840 0.40331 0.25504 1.00000
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