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Ce2Pm(ScIn2)3

Alexandria ALEX

Alex-ID: agm025892007 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Pm(ScIn2)3
Alex-ID
agm025892007
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.50
ų
Cell a
7.5099
Å
Cell b
7.5099
Å
Cell c
10.0636
Å
α angle
63.39
°
β angle
116.61
°
γ angle
143.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pm(ScIn2)3
Ce
2.00 · 16.7%
Pm
1.00 · 8.3%
Sc
3.00 · 25.0%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-0.3972
eV/atom
Corrected total energy
-56.9970
eV
Raw total energy
-56.9970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
15.4392
Total magnetisation
2.6864
μB

Additional Information

Prototype ID

AB2C3D6_260_spg12

Decomposition

CeScIn2 PmIn ScIn

Computed at

2025-01-07 00:13:12

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: agm025892007).

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 agm025892007
data_agm025892007
_cell_length_a     7.50989
_cell_length_b     7.50989
_cell_length_c     10.06365
_cell_angle_alpha  63.39261
_cell_angle_beta   116.60739
_cell_angle_gamma  143.23426
_cell_volume       299.50284
_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 0.67746 0.32254 0.00010 1.00000
  Ce2 Ce 0.32254 0.67746 0.99990 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.83316 0.16684 0.49997 1.00000
  Sc2 Sc 0.16684 0.83316 0.50003 1.00000
  Sc3 Sc 0.50000 0.50000 0.50000 1.00000
  In1 In 0.07439 0.92561 0.72993 1.00000
  In2 In 0.25460 0.74540 0.27019 1.00000
  In3 In 0.92561 0.07439 0.27007 1.00000
  In4 In 0.41169 0.58831 0.73493 1.00000
  In5 In 0.74540 0.25460 0.72981 1.00000
  In6 In 0.58831 0.41169 0.26507 1.00000
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