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Pm3(Ho4Tm)2

Alexandria ALEX

Alex-ID: agm003357366 · Space group: Cmmm (#65)

Basic Information

Formula
Pm3(Ho4Tm)2
Alex-ID
agm003357366
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
429.46
ų
Cell a
5.6190
Å
Cell b
7.6913
Å
Cell c
10.6554
Å
α angle
111.16
°
β angle
90.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(Ho4Tm)2
Pm
3.00 · 23.1%
Ho
8.00 · 61.5%
Tm
2.00 · 15.4%

Energy & Stability

Energy above hull
0.2521
eV/atom
Formation energy
0.2459
eV/atom
Corrected total energy
-56.6257
eV
Raw total energy
-56.6257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.0261
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C8_150_spg65

Decomposition

HoTm5 Pm3Ho5 Pm2Ho7

Computed at

2022-02-03 09:27:47.439735

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: agm003357366).

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 agm003357366
data_agm003357366
_cell_length_a     5.61904
_cell_length_b     7.69132
_cell_length_c     10.65538
_cell_angle_alpha  111.15626
_cell_angle_beta   90.01940
_cell_angle_gamma  90.00000
_cell_volume       429.46437
_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 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.29155 1.00000 1.00000
  Pm3 Pm 1.00000 0.70845 0.00000 1.00000
  Ho1 Ho 0.00037 0.67228 0.34456 1.00000
  Ho2 Ho 0.99963 0.32772 0.65544 1.00000
  Ho3 Ho 0.99959 0.13527 0.27053 1.00000
  Ho4 Ho 0.00041 0.86473 0.72947 1.00000
  Ho5 Ho 0.50004 0.59923 0.78068 1.00000
  Ho6 Ho 0.50004 0.18145 0.78068 1.00000
  Ho7 Ho 0.49996 0.81855 0.21932 1.00000
  Ho8 Ho 0.49996 0.40077 0.21932 1.00000
  Tm1 Tm 0.49939 0.24106 0.48212 1.00000
  Tm2 Tm 0.50061 0.75894 0.51788 1.00000
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