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La3Sc7Ir4

Alexandria ALEX

Alex-ID: agm005703035 · Space group: C2/m (#12)

Basic Information

Formula
La3Sc7Ir4
Alex-ID
agm005703035
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
324.07
ų
Cell a
4.4805
Å
Cell b
8.7806
Å
Cell c
9.0459
Å
α angle
73.56
°
β angle
75.66
°
γ angle
75.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Sc7Ir4
La
3.00 · 21.4%
Sc
7.00 · 50.0%
Ir
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
-0.5921
eV/atom
Corrected total energy
-102.8369
eV
Raw total energy
-102.8369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0224
eV
DOS at Fermi level
17.8674
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_34_spg12

Decomposition

Sc5Ir3 Sc11Ir4 La7Ir3

Computed at

2023-06-29 17:36:03.016099

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: agm005703035).

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 agm005703035
data_agm005703035
_cell_length_a     4.48051
_cell_length_b     8.78056
_cell_length_c     9.04587
_cell_angle_alpha  73.55912
_cell_angle_beta   75.66122
_cell_angle_gamma  75.21824
_cell_volume       324.06971
_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
  La1 La 0.30842 0.19228 0.19088 1.00000
  La2 La 0.69158 0.80772 0.80912 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.30452 0.85884 0.53212 1.00000
  Sc2 Sc 0.49325 0.22587 0.78763 1.00000
  Sc3 Sc 0.83364 0.40969 0.92304 1.00000
  Sc4 Sc 0.69548 0.14116 0.46788 1.00000
  Sc5 Sc 0.16636 0.59031 0.07696 1.00000
  Sc6 Sc 0.00000 0.00000 0.00000 1.00000
  Sc7 Sc 0.50675 0.77413 0.21237 1.00000
  Ir1 Ir 0.66737 0.44424 0.22101 1.00000
  Ir2 Ir 0.33263 0.55576 0.77899 1.00000
  Ir3 Ir 0.89211 0.87062 0.34517 1.00000
  Ir4 Ir 0.10789 0.12938 0.65483 1.00000
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