Navigation

HEAS Data Platform · Materials Science Database

Pm4Er3In2

Alexandria ALEX

Alex-ID: agm003333289 · Space group: C2/m (#12)

Basic Information

Formula
Pm4Er3In2
Alex-ID
agm003333289
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.70
ų
Cell a
5.3699
Å
Cell b
6.7544
Å
Cell c
9.5962
Å
α angle
60.21
°
β angle
73.81
°
γ angle
66.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Er3In2
Pm
4.00 · 44.4%
Er
3.00 · 33.3%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0590
eV/atom
Formation energy
-0.1767
eV/atom
Corrected total energy
-39.8206
eV
Raw total energy
-39.8206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0973
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C4_293_spg12

Decomposition

Pm2Er7 Er2In Pm5ErIn2

Computed at

2022-01-29 15:47:09.739614

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: agm003333289).

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 agm003333289
data_agm003333289
_cell_length_a     5.36990
_cell_length_b     6.75440
_cell_length_c     9.59622
_cell_angle_alpha  60.21379
_cell_angle_beta   73.80622
_cell_angle_gamma  66.56235
_cell_volume       275.70392
_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 0.33099 0.37261 0.96531 1.00000
  Pm2 Pm 0.88431 0.57404 0.65728 1.00000
  Pm3 Pm 0.11569 0.42596 0.34272 1.00000
  Pm4 Pm 0.66901 0.62739 0.03469 1.00000
  Er1 Er 0.58029 0.19397 0.64630 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.41971 0.80603 0.35370 1.00000
  In1 In 0.79291 0.09573 0.31732 1.00000
  In2 In 0.20709 0.90427 0.68268 1.00000
Get direct link