Navigation

HEAS Data Platform · Materials Science Database

PmTcAsH2

Alexandria ALEX

Alex-ID: agm007486177 · Space group: Cmcm (#63)

Basic Information

Formula
PmTcAsH2
Alex-ID
agm007486177
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
129.05
ų
Cell a
5.6338
Å
Cell b
5.6338
Å
Cell c
6.1972
Å
α angle
90.00
°
β angle
90.00
°
γ angle
139.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTcAsH2
Pm
2.00 · 20.0%
Tc
2.00 · 20.0%
As
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-0.6494
eV/atom
Corrected total energy
-58.9850
eV
Raw total energy
-58.9850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0597
eV
DOS at Fermi level
2.9430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1787_spg63

Decomposition

PmH3 Tc4H3 PmAs AsH9

Computed at

2025-03-01 04:01:11

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: agm007486177).

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 agm007486177
data_agm007486177
_cell_length_a     5.63384
_cell_length_b     5.63384
_cell_length_c     6.19716
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.99915
_cell_volume       129.04813
_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 0.29342 0.70658 0.75000 1.00000
  Pm2 Pm 0.70658 0.29342 0.25000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.00000 0.00000 0.50000 1.00000
  As1 As 0.57477 0.42523 0.75000 1.00000
  As2 As 0.42523 0.57477 0.25000 1.00000
  H1 H 0.83462 0.16538 0.94026 1.00000
  H2 H 0.16538 0.83462 0.05974 1.00000
  H3 H 0.83462 0.16538 0.55974 1.00000
  H4 H 0.16538 0.83462 0.44026 1.00000
Get direct link