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PmHo(CO4)2

Alexandria ALEX

Alex-ID: agm004874829 · Space group: C2/m (#12)

Basic Information

Formula
PmHo(CO4)2
Alex-ID
agm004874829
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
128.06
ų
Cell a
5.2872
Å
Cell b
5.1017
Å
Cell c
6.5079
Å
α angle
60.60
°
β angle
66.03
°
γ angle
58.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHo(CO4)2
Pm
1.00 · 8.3%
Ho
1.00 · 8.3%
C
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2525
eV/atom
Formation energy
-2.3798
eV/atom
Corrected total energy
-96.0002
eV
Raw total energy
-90.3818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0392
eV
DOS at Fermi level
5.6687
Total magnetisation
2.0347
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

Pm(CO3)2 Ho2CO5 PmO2 PmO8

Computed at

2022-12-19 08:32:51.212060

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: agm004874829).

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 agm004874829
data_agm004874829
_cell_length_a     5.28724
_cell_length_b     5.10172
_cell_length_c     6.50786
_cell_angle_alpha  60.60366
_cell_angle_beta   66.03242
_cell_angle_gamma  58.78960
_cell_volume       128.06030
_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
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  C1 C 0.28637 0.22913 0.19812 1.00000
  C2 C 0.71363 0.77087 0.80188 1.00000
  O1 O 0.88466 0.52215 0.70854 1.00000
  O2 O 0.66733 0.61419 0.05114 1.00000
  O3 O 0.11534 0.47785 0.29146 1.00000
  O4 O 0.33267 0.38581 0.94886 1.00000
  O5 O 0.56032 0.02819 0.27441 1.00000
  O6 O 0.43968 0.97181 0.72559 1.00000
  O7 O 0.13707 0.02819 0.27441 1.00000
  O8 O 0.86293 0.97181 0.72559 1.00000
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