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Pm3Y7Er2

Alexandria ALEX

Alex-ID: agm005603375 · Space group: Cmmm (#65)

Basic Information

Formula
Pm3Y7Er2
Alex-ID
agm005603375
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
394.51
ų
Cell a
19.3128
Å
Cell b
19.3128
Å
Cell c
3.5888
Å
α angle
90.00
°
β angle
90.00
°
γ angle
162.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Y7Er2
Pm
3.00 · 25.0%
Y
7.00 · 58.3%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1244
eV/atom
Formation energy
0.1157
eV/atom
Corrected total energy
-67.2305
eV
Raw total energy
-67.2305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0252
eV
DOS at Fermi level
19.8271
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_104_spg10

Decomposition

PmY2 YEr5 Y5Er

Computed at

2023-06-15 16:35:11.402905

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: agm005603375).

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 agm005603375
data_agm005603375
_cell_length_a     19.31283
_cell_length_b     19.31283
_cell_length_c     3.58880
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  162.85886
_cell_volume       394.51149
_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 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.18386 0.81614 0.00000 1.00000
  Pm3 Pm 0.81614 0.18386 0.00000 1.00000
  Y1 Y 0.73040 0.26960 0.50000 1.00000
  Y2 Y 0.26960 0.73040 0.50000 1.00000
  Y3 Y 0.57239 0.42761 0.00000 1.00000
  Y4 Y 0.00000 0.00000 0.00000 1.00000
  Y5 Y 0.42761 0.57239 0.00000 1.00000
  Y6 Y 0.90821 0.09179 0.50000 1.00000
  Y7 Y 0.09179 0.90821 0.50000 1.00000
  Er1 Er 0.64673 0.35327 0.50000 1.00000
  Er2 Er 0.35327 0.64673 0.50000 1.00000
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