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PmHo5ErTm2

Alexandria ALEX

Alex-ID: agm005167158 · Space group: Cmc2_1 (#36)

Basic Information

Formula
PmHo5ErTm2
Alex-ID
agm005167158
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
574.03
ų
Cell a
5.5602
Å
Cell b
10.2245
Å
Cell c
10.4924
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHo5ErTm2
Pm
2.00 · 11.1%
Ho
10.00 · 55.6%
Er
2.00 · 11.1%
Tm
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1708
eV/atom
Formation energy
0.1641
eV/atom
Corrected total energy
-79.3439
eV
Raw total energy
-79.3439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
29.4515
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Pm2Ho7 PmHo8 ErTm2

Computed at

2023-01-17 20:17:23.271371

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: agm005167158).

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 agm005167158
data_agm005167158
_cell_length_a     5.56020
_cell_length_b     10.22453
_cell_length_c     10.49243
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.77763
_cell_volume       574.02542
_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 0.58465 0.16930 0.95227 1.00000
  Pm2 Pm 0.41535 0.83070 0.45227 1.00000
  Ho1 Ho 0.38763 0.77527 0.02283 1.00000
  Ho2 Ho 0.71872 0.43745 0.81218 1.00000
  Ho3 Ho 0.47863 0.95725 0.73740 1.00000
  Ho4 Ho 0.29868 0.59737 0.70911 1.00000
  Ho5 Ho 0.98202 0.96405 0.52399 1.00000
  Ho6 Ho 0.61237 0.22473 0.52283 1.00000
  Ho7 Ho 0.28128 0.56255 0.31218 1.00000
  Ho8 Ho 0.52137 0.04275 0.23740 1.00000
  Ho9 Ho 0.70132 0.40263 0.20911 1.00000
  Ho10 Ho 0.01798 0.03595 0.02399 1.00000
  Er1 Er 0.80056 0.60112 0.51201 1.00000
  Er2 Er 0.19944 0.39888 0.01201 1.00000
  Tm1 Tm 0.88660 0.77319 0.81781 1.00000
  Tm2 Tm 0.11061 0.22121 0.73637 1.00000
  Tm3 Tm 0.11340 0.22681 0.31781 1.00000
  Tm4 Tm 0.88939 0.77879 0.23637 1.00000
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