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Ce4Pm2Sb3N2

Alexandria ALEX

Alex-ID: agm004490909 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce4Pm2Sb3N2
Alex-ID
agm004490909
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
289.26
ų
Cell a
4.6899
Å
Cell b
4.6899
Å
Cell c
13.5627
Å
α angle
99.96
°
β angle
99.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Pm2Sb3N2
Ce
4.00 · 36.4%
Pm
2.00 · 18.2%
Sb
3.00 · 27.3%
N
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0685
eV/atom
Formation energy
-1.1915
eV/atom
Corrected total energy
-74.6149
eV
Raw total energy
-74.6149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
21.7828
Total magnetisation
3.4021
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

Ce5Sb3N CePm5Sb6 CeN CePmSb

Computed at

2022-06-18 03:44:01.900826

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: agm004490909).

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 agm004490909
data_agm004490909
_cell_length_a     4.68992
_cell_length_b     4.68992
_cell_length_c     13.56269
_cell_angle_alpha  99.95635
_cell_angle_beta   99.95635
_cell_angle_gamma  90.00000
_cell_volume       289.26088
_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 0.41502 0.91502 0.83003 1.00000
  Ce2 Ce 0.91502 0.41502 0.83003 1.00000
  Ce3 Ce 0.08498 0.58498 0.16997 1.00000
  Ce4 Ce 0.58498 0.08498 0.16997 1.00000
  Pm1 Pm 0.30359 0.30359 0.60719 1.00000
  Pm2 Pm 0.69641 0.69641 0.39281 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.17893 0.17892 0.35785 1.00000
  Sb3 Sb 0.82107 0.82108 0.64215 1.00000
  N1 N 0.39590 0.39590 0.79180 1.00000
  N2 N 0.60410 0.60410 0.20820 1.00000
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