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CePm2ErSb4

Alexandria ALEX

Alex-ID: agm078429622 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
CePm2ErSb4
Alex-ID
agm078429622
Elements
4
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
250.97
ų
Cell a
7.7237
Å
Cell b
7.7237
Å
Cell c
4.4611
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm2ErSb4
Ce
1.00 · 12.5%
Pm
2.00 · 25.0%
Er
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-1.1258
eV/atom
Corrected total energy
-45.4938
eV
Raw total energy
-45.4938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
7.6466
Total magnetisation
0.7540
μB

Additional Information

Prototype ID

ABC2D4_305_spg10

Decomposition

CePm2Sb3 ErSb

Computed at

2025-07-01 10:05:55

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: agm078429622).

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 agm078429622
data_agm078429622
_cell_length_a     7.72365
_cell_length_b     7.72365
_cell_length_c     4.46111
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.43294
_cell_volume       250.96598
_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 0.00000 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.25553 0.25553 0.50000 1.00000
  Sb2 Sb 0.74447 0.74447 0.50000 1.00000
  Sb3 Sb 0.74749 0.25251 0.00000 1.00000
  Sb4 Sb 0.25251 0.74749 0.00000 1.00000
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