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Pm2HoZn2

Alexandria ALEX

Alex-ID: agm003399657 · Space group: Cmcm (#63)

Basic Information

Formula
Pm2HoZn2
Alex-ID
agm003399657
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
264.81
ų
Cell a
4.3867
Å
Cell b
4.5499
Å
Cell c
13.4716
Å
α angle
99.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2HoZn2
Pm
4.00 · 40.0%
Ho
2.00 · 20.0%
Zn
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1212
eV/atom
Formation energy
-0.1411
eV/atom
Corrected total energy
-34.6832
eV
Raw total energy
-34.6832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
12.4476
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C2_98_spg63

Decomposition

Pm2Zn HoZn

Computed at

2022-02-12 03:21:33.032978

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: agm003399657).

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 agm003399657
data_agm003399657
_cell_length_a     4.38669
_cell_length_b     4.54995
_cell_length_c     13.47163
_cell_angle_alpha  99.99087
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       264.80550
_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 0.25000 0.94274 0.88902 1.00000
  Pm2 Pm 0.75000 0.05726 0.11098 1.00000
  Pm3 Pm 0.25000 0.26437 0.52799 1.00000
  Pm4 Pm 0.75000 0.73563 0.47201 1.00000
  Ho1 Ho 0.25000 0.63608 0.27092 1.00000
  Ho2 Ho 0.75000 0.36392 0.72908 1.00000
  Zn1 Zn 0.25000 0.83472 0.66698 1.00000
  Zn2 Zn 0.75000 0.16528 0.33302 1.00000
  Zn3 Zn 0.25000 0.52547 0.05095 1.00000
  Zn4 Zn 0.75000 0.47453 0.94905 1.00000
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