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Tb2Pm8Tm3

Alexandria ALEX

Alex-ID: agm010222489 · Space group: P-1 (#2)

Basic Information

Formula
Tb2Pm8Tm3
Alex-ID
agm010222489
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
428.19
ų
Cell a
6.2352
Å
Cell b
8.0534
Å
Cell c
9.5146
Å
α angle
75.22
°
β angle
70.90
°
γ angle
74.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm8Tm3
Tb
2.00 · 15.4%
Pm
8.00 · 61.5%
Tm
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
0.0190
eV/atom
Corrected total energy
-60.4376
eV
Raw total energy
-60.4376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.6623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_301_spg2

Decomposition

PmTm2 Tb5Pm3 Pm

Computed at

2024-05-15 09:00:30.760948

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: agm010222489).

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 agm010222489
data_agm010222489
_cell_length_a     6.23519
_cell_length_b     8.05335
_cell_length_c     9.51460
_cell_angle_alpha  75.22262
_cell_angle_beta   70.89694
_cell_angle_gamma  74.85903
_cell_volume       428.18778
_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
  Tb1 Tb 0.76951 0.38464 0.53967 1.00000
  Tb2 Tb 0.23049 0.61536 0.46033 1.00000
  Pm1 Pm 0.38467 0.69082 0.77091 1.00000
  Pm2 Pm 0.61533 0.30918 0.22909 1.00000
  Pm3 Pm 0.30894 0.15424 0.61660 1.00000
  Pm4 Pm 0.69106 0.84576 0.38340 1.00000
  Pm5 Pm 0.15277 0.07716 0.30513 1.00000
  Pm6 Pm 0.07776 0.54158 0.15234 1.00000
  Pm7 Pm 0.92224 0.45842 0.84766 1.00000
  Pm8 Pm 0.84723 0.92284 0.69487 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.53844 0.77242 0.07622 1.00000
  Tm3 Tm 0.46156 0.22758 0.92378 1.00000
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