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Pm2Tm7Lu3

Alexandria ALEX

Alex-ID: agm101372012 · Space group: R-3 (#148)

Basic Information

Formula
Pm2Tm7Lu3
Alex-ID
agm101372012
Elements
3
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
365.43
ų
Cell a
6.1014
Å
Cell b
6.1035
Å
Cell c
11.8641
Å
α angle
75.10
°
β angle
75.11
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Tm7Lu3
Pm
2.00 · 16.7%
Tm
7.00 · 58.3%
Lu
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
0.0085
eV/atom
Corrected total energy
-54.2633
eV
Raw total energy
-54.2633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
17.0433
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_696_spg8

Decomposition

TmLu PmTm2

Computed at

2025-05-17 09:01:59

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: agm101372012).

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 agm101372012
data_agm101372012
_cell_length_a     6.10139
_cell_length_b     6.10349
_cell_length_c     11.86407
_cell_angle_alpha  75.09804
_cell_angle_beta   75.11282
_cell_angle_gamma  60.01447
_cell_volume       365.43206
_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 0.66687 0.66640 0.00044 1.00000
  Pm2 Pm 0.33313 0.33360 0.99956 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.24655 0.58467 0.25280 1.00000
  Tm3 Tm 0.91547 0.24740 0.25281 1.00000
  Tm4 Tm 0.58374 0.91638 0.25284 1.00000
  Tm5 Tm 0.75345 0.41533 0.74720 1.00000
  Tm6 Tm 0.41626 0.08362 0.74716 1.00000
  Tm7 Tm 0.08453 0.75260 0.74719 1.00000
  Lu1 Lu 0.00000 0.00000 0.00000 1.00000
  Lu2 Lu 0.83331 0.83334 0.50009 1.00000
  Lu3 Lu 0.16669 0.16666 0.49991 1.00000
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