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CePm2Sb3

Alexandria ALEX

Alex-ID: agm035312488 · Space group: I4/mmm (#139)

Basic Information

Formula
CePm2Sb3
Alex-ID
agm035312488
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
192.70
ų
Cell a
10.0455
Å
Cell b
10.0455
Å
Cell c
10.0455
Å
α angle
154.13
°
β angle
154.13
°
γ angle
36.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm2Sb3
Ce
1.00 · 16.7%
Pm
2.00 · 33.3%
Sb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-1.1417
eV/atom
Corrected total energy
-34.6522
eV
Raw total energy
-34.6522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
7.3446
Total magnetisation
0.7939
μB

Additional Information

Prototype ID

AB2C3_3066_spg71

Decomposition

CePm2Sb3

Computed at

2024-11-29 19:17:22.366476

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: agm035312488).

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 agm035312488
data_agm035312488
_cell_length_a     10.04555
_cell_length_b     10.04555
_cell_length_c     10.04555
_cell_angle_alpha  154.13224
_cell_angle_beta   154.13224
_cell_angle_gamma  36.90742
_cell_volume       192.69821
_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 0.33243 0.33243 0.00000 1.00000
  Pm2 Pm 0.66757 0.66757 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.16601 0.16601 0.00000 1.00000
  Sb3 Sb 0.83399 0.83399 0.00000 1.00000
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