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Pm6HoTm3

Alexandria ALEX

Alex-ID: agm003570533 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Pm6HoTm3
Alex-ID
agm003570533
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
661.65
ų
Cell a
6.2815
Å
Cell b
11.0705
Å
Cell c
11.0705
Å
α angle
120.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6HoTm3
Pm
12.00 · 60.0%
Ho
2.00 · 10.0%
Tm
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1498
eV/atom
Formation energy
0.1453
eV/atom
Corrected total energy
-90.0867
eV
Raw total energy
-90.0867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
27.7776
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB3C6_279_spg36

Decomposition

Pm3Ho5 Pm PmTm2

Computed at

2022-04-01 02:33:08.762236

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: agm003570533).

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 agm003570533
data_agm003570533
_cell_length_a     6.28151
_cell_length_b     11.07047
_cell_length_c     11.07047
_cell_angle_alpha  120.74179
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       661.65454
_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 0.04513 0.71253 0.62582 1.00000
  Pm2 Pm 0.54513 0.62582 0.71253 1.00000
  Pm3 Pm 0.35417 0.51924 0.94197 1.00000
  Pm4 Pm 0.85417 0.94197 0.51924 1.00000
  Pm5 Pm 0.40195 0.96274 0.03726 1.00000
  Pm6 Pm 0.65058 0.28011 0.71989 1.00000
  Pm7 Pm 0.15058 0.71989 0.28011 1.00000
  Pm8 Pm 0.90195 0.03726 0.96274 1.00000
  Pm9 Pm 0.35417 0.05803 0.48076 1.00000
  Pm10 Pm 0.85417 0.48076 0.05803 1.00000
  Pm11 Pm 0.04513 0.37418 0.28747 1.00000
  Pm12 Pm 0.54513 0.28747 0.37418 1.00000
  Ho1 Ho 0.11405 0.19656 0.80344 1.00000
  Ho2 Ho 0.61405 0.80344 0.19656 1.00000
  Tm1 Tm 0.47022 0.94632 0.72044 1.00000
  Tm2 Tm 0.97022 0.72044 0.94632 1.00000
  Tm3 Tm 0.07976 0.38661 0.61339 1.00000
  Tm4 Tm 0.57976 0.61339 0.38661 1.00000
  Tm5 Tm 0.97022 0.05368 0.27956 1.00000
  Tm6 Tm 0.47022 0.27956 0.05368 1.00000
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