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PmHo7Mg4

Alexandria ALEX

Alex-ID: agm003668899 · Space group: C2/m (#12)

Basic Information

Formula
PmHo7Mg4
Alex-ID
agm003668899
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.84
ų
Cell a
5.6892
Å
Cell b
9.8215
Å
Cell c
7.3671
Å
α angle
80.63
°
β angle
67.29
°
γ angle
73.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHo7Mg4
Pm
1.00 · 8.3%
Ho
7.00 · 58.3%
Mg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2953
eV/atom
Formation energy
0.2316
eV/atom
Corrected total energy
-40.3990
eV
Raw total energy
-40.3990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0240
eV
DOS at Fermi level
13.7824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

PmHo8 Ho2Mg PmMg

Computed at

2022-04-20 11:00:01.245868

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: agm003668899).

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 agm003668899
data_agm003668899
_cell_length_a     5.68915
_cell_length_b     9.82149
_cell_length_c     7.36714
_cell_angle_alpha  80.63262
_cell_angle_beta   67.28690
_cell_angle_gamma  73.16432
_cell_volume       362.84205
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.77977 0.88048 0.55997 1.00000
  Ho2 Ho 0.22023 0.11952 0.44003 1.00000
  Ho3 Ho 0.05645 0.61722 0.26989 1.00000
  Ho4 Ho 0.94355 0.38278 0.73011 1.00000
  Ho5 Ho 0.32630 0.61256 0.73485 1.00000
  Ho6 Ho 0.50000 0.00000 0.00000 1.00000
  Ho7 Ho 0.67370 0.38744 0.26515 1.00000
  Mg1 Mg 0.56509 0.21664 0.65317 1.00000
  Mg2 Mg 0.43491 0.78336 0.34683 1.00000
  Mg3 Mg 0.68693 0.66500 0.96113 1.00000
  Mg4 Mg 0.31307 0.33500 0.03887 1.00000
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