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Pm4ScI8

Alexandria ALEX

Alex-ID: agm097600758 · Space group: Pm (#6)

Basic Information

Formula
Pm4ScI8
Alex-ID
agm097600758
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
557.73
ų
Cell a
4.0237
Å
Cell b
12.9131
Å
Cell c
11.9191
Å
α angle
64.24
°
β angle
90.00
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4ScI8
Pm
4.00 · 30.8%
Sc
1.00 · 7.7%
I
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1512
eV/atom
Formation energy
-1.0624
eV/atom
Corrected total energy
-51.5466
eV
Raw total energy
-51.5466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1335_spg6

Decomposition

Sc PmI2

Computed at

2025-06-18 14:47:53

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: agm097600758).

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 agm097600758
data_agm097600758
_cell_length_a     4.02369
_cell_length_b     12.91305
_cell_length_c     11.91911
_cell_angle_alpha  64.23536
_cell_angle_beta   90.00145
_cell_angle_gamma  90.03108
_cell_volume       557.72938
_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 0.84639 0.88855 0.90929 1.00000
  Pm2 Pm 0.84585 0.51851 0.14699 1.00000
  Pm3 Pm 0.84614 0.74054 0.31099 1.00000
  Pm4 Pm 0.84630 0.86112 0.58519 1.00000
  Sc1 Sc 0.34653 0.97131 0.09973 1.00000
  I1 I 0.34557 0.33716 0.14819 1.00000
  I2 I 0.34610 0.72270 0.11380 1.00000
  I3 I 0.34603 0.69158 0.53921 1.00000
  I4 I 0.34652 0.01301 0.66512 1.00000
  I5 I 0.84653 0.99662 0.28579 1.00000
  I6 I 0.84549 0.46714 0.42139 1.00000
  I7 I 0.84676 0.12837 0.92216 1.00000
  I8 I 0.84579 0.66340 0.85216 1.00000
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