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CePm2DySb4

Alexandria ALEX

Alex-ID: agm030892271 · Space group: Imma (#74)

Basic Information

Formula
CePm2DySb4
Alex-ID
agm030892271
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
504.27
ų
Cell a
8.9329
Å
Cell b
8.9329
Å
Cell c
8.9329
Å
α angle
119.97
°
β angle
119.97
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm2DySb4
Ce
2.00 · 12.5%
Pm
4.00 · 25.0%
Dy
2.00 · 12.5%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-1.1379
eV/atom
Corrected total energy
-91.2637
eV
Raw total energy
-91.2637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
13.9235
Total magnetisation
1.3703
μB

Additional Information

Prototype ID

ABC2D4_877_spg5

Decomposition

CeDy5Sb6 CePm2Sb3 CePm5Sb6

Computed at

2025-01-19 05:07:32

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: agm030892271).

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 agm030892271
data_agm030892271
_cell_length_a     8.93291
_cell_length_b     8.93291
_cell_length_c     8.93291
_cell_angle_alpha  119.97406
_cell_angle_beta   119.96614
_cell_angle_gamma  90.05180
_cell_volume       504.26556
_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 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.00000 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.00000 1.00000
  Pm3 Pm 0.50000 0.00000 0.00000 1.00000
  Pm4 Pm 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.24920 0.24448 0.49528 1.00000
  Sb2 Sb 0.24920 0.75392 0.00472 1.00000
  Sb3 Sb 0.75080 0.24608 0.99528 1.00000
  Sb4 Sb 0.75080 0.75552 0.50472 1.00000
  Sb5 Sb 0.25137 0.75238 0.49900 1.00000
  Sb6 Sb 0.75338 0.75238 0.00100 1.00000
  Sb7 Sb 0.24662 0.24762 0.99900 1.00000
  Sb8 Sb 0.74863 0.24762 0.50100 1.00000
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