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Pm2Y6Er2Th

Alexandria ALEX

Alex-ID: agm004583604 · Space group: Cmmm (#65)

Basic Information

Formula
Pm2Y6Er2Th
Alex-ID
agm004583604
Elements
4
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
365.30
ų
Cell a
6.6403
Å
Cell b
6.6403
Å
Cell c
12.1157
Å
α angle
101.61
°
β angle
101.61
°
γ angle
129.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Y6Er2Th
Pm
2.00 · 18.2%
Y
6.00 · 54.5%
Er
2.00 · 18.2%
Th
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1550
eV/atom
Formation energy
0.1440
eV/atom
Corrected total energy
-63.2438
eV
Raw total energy
-63.2438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
16.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_952_spg65

Decomposition

Pm2Y7 PmY2 Er2Th

Computed at

2022-06-26 00:25:56.764068

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: agm004583604).

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 agm004583604
data_agm004583604
_cell_length_a     6.64028
_cell_length_b     6.64028
_cell_length_c     12.11574
_cell_angle_alpha  101.61162
_cell_angle_beta   101.61162
_cell_angle_gamma  129.23977
_cell_volume       365.30103
_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 0.86341 0.13659 0.00000 1.00000
  Pm2 Pm 0.13659 0.86341 0.00000 1.00000
  Y1 Y 0.71042 0.71042 0.71025 1.00000
  Y2 Y 0.13253 0.43790 0.78500 1.00000
  Y3 Y 0.28958 0.28958 0.28975 1.00000
  Y4 Y 0.43790 0.13253 0.78500 1.00000
  Y5 Y 0.86747 0.56210 0.21500 1.00000
  Y6 Y 0.56210 0.86747 0.21500 1.00000
  Er1 Er 0.29959 0.70041 0.50000 1.00000
  Er2 Er 0.70041 0.29959 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
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