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CePm5Mg6

Alexandria ALEX

Alex-ID: agm065406776 · Space group: Cmmm (#65)

Basic Information

Formula
CePm5Mg6
Alex-ID
agm065406776
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
345.41
ų
Cell a
8.6567
Å
Cell b
8.6567
Å
Cell c
7.6818
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm5Mg6
Ce
1.00 · 8.3%
Pm
5.00 · 41.7%
Mg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-0.0740
eV/atom
Corrected total energy
-40.1421
eV
Raw total energy
-40.1421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
17.0137
Total magnetisation
1.0522
μB

Additional Information

Prototype ID

AB5C6_89_spg12

Decomposition

PmMg PmMg3 Ce

Computed at

2024-12-19 07:24:33

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: agm065406776).

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 agm065406776
data_agm065406776
_cell_length_a     8.65672
_cell_length_b     8.65672
_cell_length_c     7.68176
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.12814
_cell_volume       345.41324
_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 0.50000 0.00000 1.00000
  Pm1 Pm 0.83465 0.16535 0.50000 1.00000
  Pm2 Pm 0.16584 0.83416 0.00000 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Pm4 Pm 0.83416 0.16584 0.00000 1.00000
  Pm5 Pm 0.16535 0.83465 0.50000 1.00000
  Mg1 Mg 0.66719 0.33281 0.74971 1.00000
  Mg2 Mg 0.66719 0.33281 0.25029 1.00000
  Mg3 Mg 0.00000 0.00000 0.25006 1.00000
  Mg4 Mg 0.00000 0.00000 0.74994 1.00000
  Mg5 Mg 0.33281 0.66719 0.74971 1.00000
  Mg6 Mg 0.33281 0.66719 0.25029 1.00000
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