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Pm(ErIr)2

Alexandria ALEX

Alex-ID: agm003394635 · Space group: P2_1/m (#11)

Basic Information

Formula
Pm(ErIr)2
Alex-ID
agm003394635
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
251.16
ų
Cell a
4.4241
Å
Cell b
5.4404
Å
Cell c
11.1240
Å
α angle
110.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(ErIr)2
Pm
2.00 · 20.0%
Er
4.00 · 40.0%
Ir
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0832
eV/atom
Formation energy
-0.7139
eV/atom
Corrected total energy
-70.3352
eV
Raw total energy
-70.3352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3600
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1136_spg11

Decomposition

Er4Ir3 Er5Ir3 Pm5Ir3

Computed at

2022-02-11 17:28:50.691454

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: agm003394635).

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 agm003394635
data_agm003394635
_cell_length_a     4.42413
_cell_length_b     5.44043
_cell_length_c     11.12405
_cell_angle_alpha  110.27627
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.15509
_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 0.25000 0.80362 0.21456 1.00000
  Pm2 Pm 0.75000 0.19638 0.78544 1.00000
  Er1 Er 0.25000 0.78043 0.88533 1.00000
  Er2 Er 0.75000 0.21957 0.11467 1.00000
  Er3 Er 0.25000 0.27910 0.52795 1.00000
  Er4 Er 0.75000 0.72090 0.47205 1.00000
  Ir1 Ir 0.25000 0.86130 0.63710 1.00000
  Ir2 Ir 0.75000 0.13870 0.36290 1.00000
  Ir3 Ir 0.25000 0.32184 0.97599 1.00000
  Ir4 Ir 0.75000 0.67816 0.02401 1.00000
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