Navigation

HEAS Data Platform · Materials Science Database

LaCe3In4

Alexandria ALEX

Alex-ID: agm017368036 · Space group: Pmmm (#47)

Basic Information

Formula
LaCe3In4
Alex-ID
agm017368036
Elements
3
Sites
16
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
447.98
ų
Cell a
9.1654
Å
Cell b
6.6862
Å
Cell c
7.3101
Å
α angle
90.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe3In4
La
2.00 · 12.5%
Ce
6.00 · 37.5%
In
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.3852
eV/atom
Corrected total energy
-73.7788
eV
Raw total energy
-73.7788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
30.0294
Total magnetisation
5.5964
μB

Additional Information

Prototype ID

AB3C4_265_spg13

Decomposition

CeIn LaIn

Computed at

2024-11-02 05:37:33.473129

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: agm017368036).

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 agm017368036
data_agm017368036
_cell_length_a     9.16544
_cell_length_b     6.68621
_cell_length_c     7.31010
_cell_angle_alpha  90.00749
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       447.97810
_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 0.00000 0.26261 0.49990 1.00000
  La2 La 0.00000 0.73739 0.50010 1.00000
  Ce1 Ce 0.00000 0.79063 0.99995 1.00000
  Ce2 Ce 0.50000 0.70811 0.50008 1.00000
  Ce3 Ce 0.50000 0.29189 0.49992 1.00000
  Ce4 Ce 0.00000 0.20937 0.00005 1.00000
  Ce5 Ce 0.50000 0.78955 0.99991 1.00000
  Ce6 Ce 0.50000 0.21045 0.00009 1.00000
  In1 In 0.25057 0.50009 0.21967 1.00000
  In2 In 0.25624 0.99990 0.27206 1.00000
  In3 In 0.74943 0.49991 0.78033 1.00000
  In4 In 0.74376 0.00010 0.72794 1.00000
  In5 In 0.74376 0.99990 0.27206 1.00000
  In6 In 0.25624 0.00010 0.72794 1.00000
  In7 In 0.74943 0.50009 0.21967 1.00000
  In8 In 0.25057 0.49991 0.78033 1.00000
Get direct link