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PmTm6Tl

Alexandria ALEX

Alex-ID: agm005770525 · Space group: Amm2 (#38)

Basic Information

Formula
PmTm6Tl
Alex-ID
agm005770525
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
239.40
ų
Cell a
3.5512
Å
Cell b
5.3793
Å
Cell c
12.6570
Å
α angle
90.00
°
β angle
98.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTm6Tl
Pm
1.00 · 12.5%
Tm
6.00 · 75.0%
Tl
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0491
eV/atom
Formation energy
-0.0540
eV/atom
Corrected total energy
-34.3782
eV
Raw total energy
-34.3782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
9.4062
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC6_776_spg38

Decomposition

Pm3Tm2Tl3 Tm

Computed at

2023-07-25 01:34:46.759343

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: agm005770525).

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 agm005770525
data_agm005770525
_cell_length_a     3.55124
_cell_length_b     5.37934
_cell_length_c     12.65704
_cell_angle_alpha  90.00000
_cell_angle_beta   98.06447
_cell_angle_gamma  90.00000
_cell_volume       239.40011
_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 0.15953 0.50000 0.31907 1.00000
  Tm1 Tm 0.53723 0.50000 0.07447 1.00000
  Tm2 Tm 0.45813 0.00000 0.91626 1.00000
  Tm3 Tm 0.29284 0.50000 0.58569 1.00000
  Tm4 Tm 0.71441 0.00000 0.42883 1.00000
  Tm5 Tm 0.91587 0.50000 0.83174 1.00000
  Tm6 Tm 0.07972 0.00000 0.15944 1.00000
  Tl1 Tl 0.84225 0.00000 0.68451 1.00000
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