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Pm3Dy2Er6Zr

Alexandria ALEX

Alex-ID: agm004655136 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Dy2Er6Zr
Alex-ID
agm004655136
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
368.26
ų
Cell a
6.0980
Å
Cell b
6.0980
Å
Cell c
11.6078
Å
α angle
95.02
°
β angle
95.02
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Dy2Er6Zr
Pm
3.00 · 25.0%
Dy
2.00 · 16.7%
Er
6.00 · 50.0%
Zr
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
0.0440
eV/atom
Corrected total energy
-58.8564
eV
Raw total energy
-58.8564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.2476
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

PmDyEr4 Pm3Dy2Er Zr PmEr2

Computed at

2022-07-01 00:31:58.619355

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: agm004655136).

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 agm004655136
data_agm004655136
_cell_length_a     6.09795
_cell_length_b     6.09795
_cell_length_c     11.60776
_cell_angle_alpha  95.01578
_cell_angle_beta   95.01578
_cell_angle_gamma  119.94410
_cell_volume       368.26451
_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 0.16605 0.83395 0.50000 1.00000
  Pm2 Pm 0.83395 0.16605 0.50000 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.33320 0.66680 0.00000 1.00000
  Dy2 Dy 0.66680 0.33320 0.00000 1.00000
  Er1 Er 0.91957 0.59307 0.75756 1.00000
  Er2 Er 0.75429 0.75429 0.24213 1.00000
  Er3 Er 0.08043 0.40693 0.24244 1.00000
  Er4 Er 0.59307 0.91957 0.75756 1.00000
  Er5 Er 0.24571 0.24571 0.75787 1.00000
  Er6 Er 0.40693 0.08043 0.24244 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
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