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CePm3In4

Alexandria ALEX

Alex-ID: agm003550893 · Space group: Immm (#71)

Basic Information

Formula
CePm3In4
Alex-ID
agm003550893
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
246.07
ų
Cell a
3.5082
Å
Cell b
7.3305
Å
Cell c
10.3940
Å
α angle
110.63
°
β angle
99.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm3In4
Ce
1.00 · 12.5%
Pm
3.00 · 37.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1952
eV/atom
Formation energy
-0.2533
eV/atom
Corrected total energy
-33.2907
eV
Raw total energy
-33.2907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
12.5773
Total magnetisation
1.6968
μB

Additional Information

Prototype ID

AB3C4_353_spg71

Decomposition

PmIn CeIn

Computed at

2022-03-22 16:16:06.895014

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: agm003550893).

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 agm003550893
data_agm003550893
_cell_length_a     3.50817
_cell_length_b     7.33054
_cell_length_c     10.39402
_cell_angle_alpha  110.62629
_cell_angle_beta   99.71566
_cell_angle_gamma  90.00000
_cell_volume       246.06559
_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
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Pm1 Pm 0.00000 0.50000 0.00000 1.00000
  Pm2 Pm 0.21789 0.21793 0.43578 1.00000
  Pm3 Pm 0.78211 0.78207 0.56422 1.00000
  In1 In 0.37253 0.57967 0.74505 1.00000
  In2 In 0.62747 0.42033 0.25495 1.00000
  In3 In 0.62751 0.83456 0.25502 1.00000
  In4 In 0.37249 0.16544 0.74498 1.00000
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