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Pm3Pr3Er8

Alexandria ALEX

Alex-ID: agm005693744 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Pm3Pr3Er8
Alex-ID
agm005693744
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
464.92
ų
Cell a
5.6750
Å
Cell b
9.7443
Å
Cell c
9.7443
Å
α angle
102.72
°
β angle
73.06
°
γ angle
73.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Pr3Er8
Pm
3.00 · 21.4%
Pr
3.00 · 21.4%
Er
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1138
eV/atom
Formation energy
0.1085
eV/atom
Corrected total energy
-63.5881
eV
Raw total energy
-63.5881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
21.8847
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Pm2PrEr6 Pm2Pr Pr

Computed at

2023-06-29 11:02:35.755136

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: agm005693744).

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 agm005693744
data_agm005693744
_cell_length_a     5.67498
_cell_length_b     9.74426
_cell_length_c     9.74427
_cell_angle_alpha  102.72097
_cell_angle_beta   73.06482
_cell_angle_gamma  73.06481
_cell_volume       464.91998
_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 0.80147 0.19878 0.19878 1.00000
  Pm3 Pm 0.19853 0.80122 0.80122 1.00000
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 1.00000 0.81226 0.18774 1.00000
  Pr3 Pr 0.00000 0.18774 0.81226 1.00000
  Er1 Er 0.66179 0.11842 0.55787 1.00000
  Er2 Er 0.33821 0.88158 0.44213 1.00000
  Er3 Er 0.66179 0.55787 0.11842 1.00000
  Er4 Er 0.33821 0.44213 0.88158 1.00000
  Er5 Er 0.84089 0.76157 0.55705 1.00000
  Er6 Er 0.15911 0.23843 0.44295 1.00000
  Er7 Er 0.84089 0.55705 0.76157 1.00000
  Er8 Er 0.15911 0.44295 0.23843 1.00000
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