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BaTcPH2

Alexandria ALEX

Alex-ID: agm007458364 · Space group: Cmcm (#63)

Basic Information

Formula
BaTcPH2
Alex-ID
agm007458364
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
215.47
ų
Cell a
10.0132
Å
Cell b
10.0132
Å
Cell c
5.6472
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTcPH2
Ba
2.00 · 20.0%
Tc
2.00 · 20.0%
P
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3066
eV/atom
Formation energy
-0.2784
eV/atom
Corrected total energy
-51.1400
eV
Raw total energy
-51.1400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
3.5880
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1653_spg63

Decomposition

BaPH Ba2TcH6 Ba(TcP)2 TcP

Computed at

2024-03-15 15:45:45.182327

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: agm007458364).

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 agm007458364
data_agm007458364
_cell_length_a     10.01322
_cell_length_b     10.01322
_cell_length_c     5.64718
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.63238
_cell_volume       215.47049
_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
  Ba1 Ba 0.86220 0.13780 0.75000 1.00000
  Ba2 Ba 0.13780 0.86220 0.25000 1.00000
  Tc1 Tc 0.50000 0.50000 0.00000 1.00000
  Tc2 Tc 0.50000 0.50000 0.50000 1.00000
  P1 P 0.01826 0.98174 0.75000 1.00000
  P2 P 0.98174 0.01826 0.25000 1.00000
  H1 H 0.40883 0.59117 0.98680 1.00000
  H2 H 0.59117 0.40883 0.01320 1.00000
  H3 H 0.40883 0.59117 0.51320 1.00000
  H4 H 0.59117 0.40883 0.48680 1.00000
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