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Mg(TcP)2

Alexandria ALEX

Alex-ID: agm002995417 · Space group: P4/mbm (#127)

Basic Information

Formula
Mg(TcP)2
Alex-ID
agm002995417
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
143.95
ų
Cell a
6.9740
Å
Cell b
6.9740
Å
Cell c
2.9596
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(TcP)2
P
4.00 · 40.0%
Mg
2.00 · 20.0%
Tc
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3516
eV/atom
Formation energy
-0.2171
eV/atom
Corrected total energy
-68.4632
eV
Raw total energy
-68.4632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0533
eV
DOS at Fermi level
6.3485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Mg(TcP)2

Computed at

2023-03-26 06:00:45.482813

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: agm002995417).

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 agm002995417
data_agm002995417
_cell_length_a     6.97403
_cell_length_b     6.97403
_cell_length_c     2.95961
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       143.94700
_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
  P1 P 0.14964 0.64964 0.50000 1.00000
  P2 P 0.64964 0.85036 0.50000 1.00000
  P3 P 0.85036 0.35036 0.50000 1.00000
  P4 P 0.35036 0.14964 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Tc1 Tc 0.35623 0.85623 0.00000 1.00000
  Tc2 Tc 0.85623 0.64377 0.00000 1.00000
  Tc3 Tc 0.64377 0.14377 0.00000 1.00000
  Tc4 Tc 0.14377 0.35623 0.00000 1.00000
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