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CePm3MnIn

Alexandria ALEX

Alex-ID: agm021123293 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
CePm3MnIn
Alex-ID
agm021123293
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
326.85
ų
Cell a
9.1049
Å
Cell b
9.1049
Å
Cell c
9.1049
Å
α angle
142.37
°
β angle
134.22
°
γ angle
60.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm3MnIn
Ce
2.00 · 16.7%
Pm
6.00 · 50.0%
Mn
2.00 · 16.7%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-0.1596
eV/atom
Corrected total energy
-66.1652
eV
Raw total energy
-66.1652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
13.4779
Total magnetisation
0.3504
μB

Additional Information

Prototype ID

ABCD3_309_spg2

Decomposition

Pm3In Ce Mn

Computed at

2025-02-02 10:37:07

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: agm021123293).

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 agm021123293
data_agm021123293
_cell_length_a     9.10488
_cell_length_b     9.10488
_cell_length_c     9.10488
_cell_angle_alpha  142.36955
_cell_angle_beta   134.21709
_cell_angle_gamma  60.70252
_cell_volume       326.85337
_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 0.27839 0.00000 0.27839 1.00000
  Ce2 Ce 0.72161 0.00000 0.72161 1.00000
  Pm1 Pm 0.81123 0.81123 0.00000 1.00000
  Pm2 Pm 0.36515 0.61608 0.74907 1.00000
  Pm3 Pm 0.86702 0.61608 0.25093 1.00000
  Pm4 Pm 0.13298 0.38392 0.74907 1.00000
  Pm5 Pm 0.63485 0.38392 0.25093 1.00000
  Pm6 Pm 0.18877 0.18877 0.00000 1.00000
  Mn1 Mn 0.00000 0.77942 0.77942 1.00000
  Mn2 Mn 0.00000 0.22058 0.22058 1.00000
  In1 In 0.30431 0.80431 0.50000 1.00000
  In2 In 0.69569 0.19569 0.50000 1.00000
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