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Pm2Ho5TmTh

Alexandria ALEX

Alex-ID: agm005167247 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pm2Ho5TmTh
Alex-ID
agm005167247
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
594.84
ų
Cell a
5.6842
Å
Cell b
11.1027
Å
Cell c
9.7503
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Ho5TmTh
Pm
4.00 · 22.2%
Ho
10.00 · 55.6%
Tm
2.00 · 11.1%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1739
eV/atom
Formation energy
0.1650
eV/atom
Corrected total energy
-85.6058
eV
Raw total energy
-85.6058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
26.1308
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

Pm3Ho5 Ho2Th Pm2Ho7 Tm2Th

Computed at

2023-01-17 19:27:03.260114

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: agm005167247).

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 agm005167247
data_agm005167247
_cell_length_a     5.68424
_cell_length_b     11.10269
_cell_length_c     9.75027
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.83195
_cell_volume       594.84009
_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 0.88598 0.77196 0.82468 1.00000
  Pm2 Pm 0.13106 0.26213 0.71028 1.00000
  Pm3 Pm 0.11402 0.22804 0.32468 1.00000
  Pm4 Pm 0.86894 0.73787 0.21028 1.00000
  Ho1 Ho 0.39557 0.79113 0.04049 1.00000
  Ho2 Ho 0.73089 0.46178 0.83016 1.00000
  Ho3 Ho 0.47069 0.94138 0.74222 1.00000
  Ho4 Ho 0.30561 0.61123 0.71804 1.00000
  Ho5 Ho 0.98530 0.97060 0.51533 1.00000
  Ho6 Ho 0.60443 0.20887 0.54049 1.00000
  Ho7 Ho 0.26911 0.53822 0.33016 1.00000
  Ho8 Ho 0.52931 0.05862 0.24222 1.00000
  Ho9 Ho 0.69439 0.38877 0.21804 1.00000
  Ho10 Ho 0.01470 0.02940 0.01533 1.00000
  Tm1 Tm 0.80812 0.61623 0.51661 1.00000
  Tm2 Tm 0.19188 0.38377 0.01661 1.00000
  Th1 Th 0.59640 0.19279 0.92615 1.00000
  Th2 Th 0.40360 0.80721 0.42615 1.00000
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