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Pm2Ho5ErTh

Alexandria ALEX

Alex-ID: agm005167381 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pm2Ho5ErTh
Alex-ID
agm005167381
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
595.94
ų
Cell a
5.6895
Å
Cell b
11.1044
Å
Cell c
9.7583
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Ho5ErTh
Pm
4.00 · 22.2%
Ho
10.00 · 55.6%
Er
2.00 · 11.1%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1733
eV/atom
Formation energy
0.1646
eV/atom
Corrected total energy
-85.7956
eV
Raw total energy
-85.7956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
26.0682
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

Pm3Ho5 Ho2Th Pm2Ho7 Er2Th

Computed at

2023-01-17 20:50:10.731906

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: agm005167381).

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 agm005167381
data_agm005167381
_cell_length_a     5.68955
_cell_length_b     11.10437
_cell_length_c     9.75827
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.84382
_cell_volume       595.94219
_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 0.88599 0.77198 0.82527 1.00000
  Pm2 Pm 0.13102 0.26203 0.71026 1.00000
  Pm3 Pm 0.11401 0.22802 0.32527 1.00000
  Pm4 Pm 0.86898 0.73797 0.21026 1.00000
  Ho1 Ho 0.39595 0.79191 0.04048 1.00000
  Ho2 Ho 0.73074 0.46148 0.82988 1.00000
  Ho3 Ho 0.47061 0.94122 0.74195 1.00000
  Ho4 Ho 0.30582 0.61165 0.71797 1.00000
  Ho5 Ho 0.98519 0.97038 0.51554 1.00000
  Ho6 Ho 0.60405 0.20809 0.54048 1.00000
  Ho7 Ho 0.26926 0.53852 0.32988 1.00000
  Ho8 Ho 0.52939 0.05878 0.24195 1.00000
  Ho9 Ho 0.69418 0.38835 0.21797 1.00000
  Ho10 Ho 0.01481 0.02962 0.01554 1.00000
  Er1 Er 0.80815 0.61631 0.51680 1.00000
  Er2 Er 0.19185 0.38369 0.01680 1.00000
  Th1 Th 0.59615 0.19230 0.92581 1.00000
  Th2 Th 0.40385 0.80770 0.42581 1.00000
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