Navigation

HEAS Data Platform · Materials Science Database

PmHo(TmTl)2

Alexandria ALEX

Alex-ID: agm004740643 · Space group: Pmc2_1 (#26)

Basic Information

Formula
PmHo(TmTl)2
Alex-ID
agm004740643
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
344.77
ų
Cell a
5.0985
Å
Cell b
6.7858
Å
Cell c
9.9653
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHo(TmTl)2
Pm
2.00 · 16.7%
Ho
2.00 · 16.7%
Tm
4.00 · 33.3%
Tl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-0.2603
eV/atom
Corrected total energy
-49.1332
eV
Raw total energy
-49.1332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
11.5368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_280_spg26

Decomposition

Pm3Tm2Tl3 HoTm5 Pm2Tm3Tl4 Ho3Tm2Tl3

Computed at

2022-07-11 13:53:25.668823

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: agm004740643).

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 agm004740643
data_agm004740643
_cell_length_a     5.09849
_cell_length_b     6.78579
_cell_length_c     9.96525
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       344.77075
_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 0.00000 0.95965 0.45868 1.00000
  Pm2 Pm 0.00000 0.45965 0.54132 1.00000
  Ho1 Ho 0.50000 0.18069 0.69249 1.00000
  Ho2 Ho 0.50000 0.68069 0.30751 1.00000
  Tm1 Tm 0.50000 0.05131 0.04270 1.00000
  Tm2 Tm 0.00000 0.33686 0.18223 1.00000
  Tm3 Tm 0.50000 0.55131 0.95730 1.00000
  Tm4 Tm 0.00000 0.83686 0.81777 1.00000
  Tl1 Tl 0.00000 0.29785 0.86872 1.00000
  Tl2 Tl 0.50000 0.21924 0.36026 1.00000
  Tl3 Tl 0.00000 0.79785 0.13128 1.00000
  Tl4 Tl 0.50000 0.71924 0.63974 1.00000
Get direct link