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CePm4As5

Alexandria ALEX

Alex-ID: agm059079986 · Space group: I4/m (#87)

Basic Information

Formula
CePm4As5
Alex-ID
agm059079986
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
268.03
ų
Cell a
7.3311
Å
Cell b
7.3311
Å
Cell c
7.3311
Å
α angle
99.59
°
β angle
99.59
°
γ angle
131.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm4As5
Ce
1.00 · 10.0%
Pm
4.00 · 40.0%
As
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-1.5152
eV/atom
Corrected total energy
-63.3360
eV
Raw total energy
-63.3360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
5.8393
Total magnetisation
0.5369
μB

Additional Information

Prototype ID

AB4C5_236_spg79

Decomposition

CePm5As6 CePm2As3

Computed at

2024-12-08 02:42:42

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: agm059079986).

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 agm059079986
data_agm059079986
_cell_length_a     7.33109
_cell_length_b     7.33109
_cell_length_c     7.33109
_cell_angle_alpha  99.58665
_cell_angle_beta   99.58665
_cell_angle_gamma  131.82996
_cell_volume       268.02682
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.19906 0.59967 0.79874 1.00000
  Pm2 Pm 0.40033 0.19906 0.59939 1.00000
  Pm3 Pm 0.59967 0.80094 0.40061 1.00000
  Pm4 Pm 0.80094 0.40033 0.20126 1.00000
  As1 As 0.70319 0.09853 0.80171 1.00000
  As2 As 0.90147 0.70319 0.60466 1.00000
  As3 As 0.09853 0.29681 0.39534 1.00000
  As4 As 0.29681 0.90147 0.19829 1.00000
  As5 As 0.50000 0.50000 0.00000 1.00000
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