Navigation

HEAS Data Platform · Materials Science Database

TmPa5Tc6

Alexandria ALEX

Alex-ID: agm006116477 · Space group: Cmmm (#65)

Basic Information

Formula
TmPa5Tc6
Alex-ID
agm006116477
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
244.08
ų
Cell a
4.7441
Å
Cell b
6.8959
Å
Cell c
7.8239
Å
α angle
90.02
°
β angle
107.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmPa5Tc6
Tm
1.00 · 8.3%
Pa
5.00 · 41.7%
Tc
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0953
eV/atom
Formation energy
-0.1986
eV/atom
Corrected total energy
-116.5438
eV
Raw total energy
-116.5438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
12.0865
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

Tm2PaTc2 PaTc TmTc2

Computed at

2023-09-10 07:46:10.817973

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: agm006116477).

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 agm006116477
data_agm006116477
_cell_length_a     4.74408
_cell_length_b     6.89595
_cell_length_c     7.82393
_cell_angle_alpha  90.01626
_cell_angle_beta   107.52801
_cell_angle_gamma  90.00387
_cell_volume       244.07525
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.66471 0.49998 0.32823 1.00000
  Pa2 Pa 0.33592 1.00000 0.67270 1.00000
  Pa3 Pa 0.00000 0.50000 0.00000 1.00000
  Pa4 Pa 0.66408 0.00000 0.32730 1.00000
  Pa5 Pa 0.33529 0.50002 0.67177 1.00000
  Tc1 Tc 0.82415 0.75268 0.64868 1.00000
  Tc2 Tc 0.82418 0.24730 0.64874 1.00000
  Tc3 Tc 0.50000 0.27382 0.99996 1.00000
  Tc4 Tc 0.50000 0.72618 0.00004 1.00000
  Tc5 Tc 0.17582 0.75270 0.35126 1.00000
  Tc6 Tc 0.17585 0.24732 0.35132 1.00000
Get direct link