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CePmSm2Er5

Alexandria ALEX

Alex-ID: agm005177565 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
CePmSm2Er5
Alex-ID
agm005177565
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
573.77
ų
Cell a
8.6505
Å
Cell b
8.6505
Å
Cell c
9.8085
Å
α angle
116.17
°
β angle
116.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePmSm2Er5
Ce
2.00 · 11.1%
Pm
2.00 · 11.1%
Sm
4.00 · 22.2%
Er
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2779
eV/atom
Formation energy
0.2727
eV/atom
Corrected total energy
-80.9836
eV
Raw total energy
-80.9836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
28.4162
Total magnetisation
1.9760
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Pm2SmEr6 Ce Sm SmEr2

Computed at

2023-01-21 09:34:06.636225

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: agm005177565).

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 agm005177565
data_agm005177565
_cell_length_a     8.65050
_cell_length_b     8.65050
_cell_length_c     9.80854
_cell_angle_alpha  116.16566
_cell_angle_beta   116.16566
_cell_angle_gamma  90.00000
_cell_volume       573.77458
_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 0.25000 0.75000 0.50000 1.00000
  Ce2 Ce 0.75000 0.25000 0.50000 1.00000
  Pm1 Pm 0.25000 0.25000 0.50000 1.00000
  Pm2 Pm 0.75000 0.75000 0.50000 1.00000
  Sm1 Sm 0.11885 0.38115 0.00000 1.00000
  Sm2 Sm 0.61885 0.11885 0.00000 1.00000
  Sm3 Sm 0.38115 0.88115 1.00000 1.00000
  Sm4 Sm 0.88115 0.61885 0.00000 1.00000
  Er1 Er 0.93436 0.43436 0.27582 1.00000
  Er2 Er 0.65854 0.15854 0.72418 1.00000
  Er3 Er 0.06564 0.56564 0.72418 1.00000
  Er4 Er 0.15854 0.06564 0.72418 1.00000
  Er5 Er 0.56564 0.65854 0.72418 1.00000
  Er6 Er 0.84146 0.93436 0.27582 1.00000
  Er7 Er 0.43436 0.34146 0.27582 1.00000
  Er8 Er 0.34146 0.84146 0.27582 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.00000 0.00000 0.00000 1.00000
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