Navigation

HEAS Data Platform · Materials Science Database

Eu3PI3

Alexandria ALEX

Alex-ID: agm078557847 · Space group: I4_132 (#214)

Alexandria Database API

Basic Information

Formula
Eu3PI3
Alex-ID
agm078557847
Elements
3
Sites
28
Space group
I4_132 (#214)
Crystal system
cubic
Volume
1,032.04
ų
Cell a
11.0266
Å
Cell b
11.0266
Å
Cell c
11.0266
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Eu3PI3
Eu
12.00 · 42.9%
P
4.00 · 14.3%
I
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5163
eV/atom
Corrected total energy
-205.9901
eV
Raw total energy
-205.9901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
141.7567
Total magnetisation
84.0005
μB

Additional Information

Prototype ID

AB3C3_79_spg214

Decomposition

Eu3PI3

Computed at

2025-01-10 02:14:56

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: agm078557847).

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 agm078557847
data_agm078557847
_cell_length_a     11.02656
_cell_length_b     11.02656
_cell_length_c     11.02656
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1032.04474
_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
  Eu1 Eu 0.48380 0.23380 0.46760 1.00000
  Eu2 Eu 0.23380 0.26620 0.75000 1.00000
  Eu3 Eu 0.26620 0.01620 0.03240 1.00000
  Eu4 Eu 0.01620 0.48380 0.75000 1.00000
  Eu5 Eu 0.46760 0.48380 0.23380 1.00000
  Eu6 Eu 0.75000 0.23380 0.26620 1.00000
  Eu7 Eu 0.03240 0.26620 0.01620 1.00000
  Eu8 Eu 0.75000 0.01620 0.48380 1.00000
  Eu9 Eu 0.23380 0.46760 0.48380 1.00000
  Eu10 Eu 0.26620 0.75000 0.23380 1.00000
  Eu11 Eu 0.01620 0.03240 0.26620 1.00000
  Eu12 Eu 0.48380 0.75000 0.01620 1.00000
  P1 P 0.25000 0.25000 0.25000 1.00000
  P2 P 0.25000 0.50000 0.00000 1.00000
  P3 P 0.50000 0.00000 0.25000 1.00000
  P4 P 0.00000 0.25000 0.50000 1.00000
  I1 I 0.75460 0.50920 0.50460 1.00000
  I2 I 0.50920 0.50460 0.75460 1.00000
  I3 I 0.50460 0.25000 0.99540 1.00000
  I4 I 0.25000 0.75460 0.74540 1.00000
  I5 I 0.74540 0.25000 0.75460 1.00000
  I6 I 0.99080 0.74540 0.99540 1.00000
  I7 I 0.99540 0.99080 0.74540 1.00000
  I8 I 0.25000 0.99540 0.50460 1.00000
  I9 I 0.50460 0.75460 0.50920 1.00000
  I10 I 0.99540 0.50460 0.25000 1.00000
  I11 I 0.75460 0.74540 0.25000 1.00000
  I12 I 0.74540 0.99540 0.99080 1.00000
Get direct link