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CePmHo2Er5

Alexandria ALEX

Alex-ID: agm005167331 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
CePmHo2Er5
Alex-ID
agm005167331
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
574.93
ų
Cell a
5.6561
Å
Cell b
11.0321
Å
Cell c
9.5325
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePmHo2Er5
Ce
2.00 · 11.1%
Pm
2.00 · 11.1%
Ho
4.00 · 22.2%
Er
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1816
eV/atom
Formation energy
0.1762
eV/atom
Corrected total energy
-82.1407
eV
Raw total energy
-82.1407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
31.7857
Total magnetisation
-1.5110
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

Pm2Er7 Pm2Ho5Er2 Ce HoEr5

Computed at

2023-01-24 00:54:48.681863

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: agm005167331).

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 agm005167331
data_agm005167331
_cell_length_a     5.65607
_cell_length_b     11.03207
_cell_length_c     9.53247
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.85341
_cell_volume       574.93352
_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 0.80511 0.61022 0.52250 1.00000
  Ce2 Ce 0.19489 0.38978 0.02250 1.00000
  Pm1 Pm 0.59650 0.19301 0.92360 1.00000
  Pm2 Pm 0.40350 0.80699 0.42360 1.00000
  Ho1 Ho 0.88695 0.77391 0.82206 1.00000
  Ho2 Ho 0.13697 0.27394 0.70420 1.00000
  Ho3 Ho 0.11305 0.22609 0.32206 1.00000
  Ho4 Ho 0.86303 0.72606 0.20420 1.00000
  Er1 Er 0.39410 0.78821 0.04021 1.00000
  Er2 Er 0.73383 0.46766 0.83451 1.00000
  Er3 Er 0.47119 0.94239 0.74502 1.00000
  Er4 Er 0.30701 0.61401 0.71656 1.00000
  Er5 Er 0.98699 0.97398 0.51531 1.00000
  Er6 Er 0.60590 0.21179 0.54021 1.00000
  Er7 Er 0.26617 0.53234 0.33451 1.00000
  Er8 Er 0.52881 0.05761 0.24502 1.00000
  Er9 Er 0.69299 0.38599 0.21656 1.00000
  Er10 Er 0.01301 0.02602 0.01531 1.00000
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