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PrTcAsH2

Alexandria ALEX

Alex-ID: agm007448470 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
PrTcAsH2
Alex-ID
agm007448470
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
133.13
ų
Cell a
5.7274
Å
Cell b
5.7274
Å
Cell c
6.2111
Å
α angle
90.00
°
β angle
90.00
°
γ angle
139.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTcAsH2
Pr
2.00 · 20.0%
Tc
2.00 · 20.0%
As
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0538
eV/atom
Formation energy
-0.6181
eV/atom
Corrected total energy
-58.7388
eV
Raw total energy
-58.7388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1169
eV
DOS at Fermi level
4.1677
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABCD2_26_spg63

Decomposition

PrTcH8 Tc4H3 PrAs Tc2As3

Computed at

2025-03-25 07:04:47

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: agm007448470).

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 agm007448470
data_agm007448470
_cell_length_a     5.72740
_cell_length_b     5.72740
_cell_length_c     6.21113
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  139.20037
_cell_volume       133.12985
_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
  Pr1 Pr 0.79398 0.20602 0.75000 1.00000
  Pr2 Pr 0.20602 0.79398 0.25000 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Tc2 Tc 0.50000 0.50000 0.50000 1.00000
  As1 As 0.07356 0.92644 0.75000 1.00000
  As2 As 0.92644 0.07356 0.25000 1.00000
  H1 H 0.33760 0.66240 0.94103 1.00000
  H2 H 0.66240 0.33760 0.05897 1.00000
  H3 H 0.33760 0.66240 0.55897 1.00000
  H4 H 0.66240 0.33760 0.44103 1.00000
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