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PmHo3Cd

Alexandria ALEX

Alex-ID: agm003707705 · Space group: C2/m (#12)

Basic Information

Formula
PmHo3Cd
Alex-ID
agm003707705
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.46
ų
Cell a
4.9365
Å
Cell b
6.0448
Å
Cell c
11.2548
Å
α angle
80.44
°
β angle
90.00
°
γ angle
114.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHo3Cd
Pm
2.00 · 20.0%
Ho
6.00 · 60.0%
Cd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1173
eV/atom
Formation energy
-0.0151
eV/atom
Corrected total energy
-38.9708
eV
Raw total energy
-38.9708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0296
eV
DOS at Fermi level
11.5309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4989_spg12

Decomposition

PmHoCd Ho2Cd Pm2Ho7

Computed at

2022-04-15 14:41:04.930332

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: agm003707705).

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 agm003707705
data_agm003707705
_cell_length_a     4.93649
_cell_length_b     6.04482
_cell_length_c     11.25482
_cell_angle_alpha  80.44400
_cell_angle_beta   90.00000
_cell_angle_gamma  114.09961
_cell_volume       301.46024
_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 0.42852 0.85703 0.64893 1.00000
  Pm2 Pm 0.57148 0.14297 0.35107 1.00000
  Ho1 Ho 0.02288 0.04577 0.14154 1.00000
  Ho2 Ho 0.97712 0.95423 0.85846 1.00000
  Ho3 Ho 0.70380 0.40761 0.76515 1.00000
  Ho4 Ho 0.29620 0.59239 0.23485 1.00000
  Ho5 Ho 0.85730 0.71461 0.44707 1.00000
  Ho6 Ho 0.14270 0.28539 0.55293 1.00000
  Cd1 Cd 0.28557 0.57114 0.93153 1.00000
  Cd2 Cd 0.71443 0.42886 0.06847 1.00000
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