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Pm4Er3In

Alexandria ALEX

Alex-ID: agm003552181 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Pm4Er3In
Alex-ID
agm003552181
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
254.92
ų
Cell a
5.5496
Å
Cell b
3.7754
Å
Cell c
13.7038
Å
α angle
114.40
°
β angle
101.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Er3In
Pm
4.00 · 50.0%
Er
3.00 · 37.5%
In
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0652
eV/atom
Formation energy
-0.0712
eV/atom
Corrected total energy
-36.0303
eV
Raw total energy
-36.0303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0239
eV
DOS at Fermi level
11.2995
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_343_spg71

Decomposition

PmEr2 Pm3In Pm5ErIn2

Computed at

2022-03-22 16:32:46.231692

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: agm003552181).

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 agm003552181
data_agm003552181
_cell_length_a     5.54956
_cell_length_b     3.77538
_cell_length_c     13.70377
_cell_angle_alpha  114.40212
_cell_angle_beta   101.68220
_cell_angle_gamma  90.00000
_cell_volume       254.92383
_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 0.39359 0.18085 0.78718 1.00000
  Pm2 Pm 0.60641 0.81915 0.21282 1.00000
  Pm3 Pm 0.73352 0.70061 0.46704 1.00000
  Pm4 Pm 0.26648 0.29939 0.53296 1.00000
  Er1 Er 0.00000 0.50000 0.00000 1.00000
  Er2 Er 0.13645 0.40917 0.27290 1.00000
  Er3 Er 0.86355 0.59083 0.72710 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
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