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Zr2PaTc

Alexandria ALEX

Alex-ID: agm005712902 · Space group: Pnma (#62)

Basic Information

Formula
Zr2PaTc
Alex-ID
agm005712902
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
363.32
ų
Cell a
5.8037
Å
Cell b
6.7657
Å
Cell c
9.2527
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2PaTc
Zr
8.00 · 50.0%
Pa
4.00 · 25.0%
Tc
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0770
eV/atom
Formation energy
-0.1374
eV/atom
Corrected total energy
-150.0420
eV
Raw total energy
-150.0420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
22.9068
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6950_spg62

Decomposition

Zr5PaTc6 Zr4Tc Pa

Computed at

2023-07-13 19:10:10.640006

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: agm005712902).

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 agm005712902
data_agm005712902
_cell_length_a     5.80373
_cell_length_b     6.76574
_cell_length_c     9.25275
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       363.32329
_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
  Zr1 Zr 0.15241 0.68400 0.05572 1.00000
  Zr2 Zr 0.34759 0.18400 0.44428 1.00000
  Zr3 Zr 0.84759 0.31600 0.55572 1.00000
  Zr4 Zr 0.65241 0.81600 0.94428 1.00000
  Zr5 Zr 0.84759 0.31600 0.94428 1.00000
  Zr6 Zr 0.65241 0.81600 0.55572 1.00000
  Zr7 Zr 0.15241 0.68400 0.44428 1.00000
  Zr8 Zr 0.34759 0.18400 0.05572 1.00000
  Pa1 Pa 0.65280 0.54129 0.25000 1.00000
  Pa2 Pa 0.84720 0.04129 0.25000 1.00000
  Pa3 Pa 0.34720 0.45871 0.75000 1.00000
  Pa4 Pa 0.15280 0.95871 0.75000 1.00000
  Tc1 Tc 0.04508 0.37094 0.25000 1.00000
  Tc2 Tc 0.45492 0.87094 0.25000 1.00000
  Tc3 Tc 0.95492 0.62906 0.75000 1.00000
  Tc4 Tc 0.54508 0.12906 0.75000 1.00000
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