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ZrTcGe

Alexandria ALEX

Alex-ID: agm069964288 · Space group: P2_1/m (#11)

Basic Information

Formula
ZrTcGe
Alex-ID
agm069964288
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
307.21
ų
Cell a
7.1112
Å
Cell b
3.4753
Å
Cell c
12.4314
Å
α angle
90.00
°
β angle
89.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTcGe
Zr
6.00 · 33.3%
Tc
6.00 · 33.3%
Ge
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0993
eV/atom
Formation energy
-0.6121
eV/atom
Corrected total energy
-152.2062
eV
Raw total energy
-152.2062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
13.1557
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

ZrTcGe

Computed at

2024-12-27 10:30:25

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: agm069964288).

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 agm069964288
data_agm069964288
_cell_length_a     7.11125
_cell_length_b     3.47527
_cell_length_c     12.43138
_cell_angle_alpha  90.00000
_cell_angle_beta   89.47380
_cell_angle_gamma  90.00000
_cell_volume       307.20971
_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 0.95729 0.75000 0.11582 1.00000
  Zr2 Zr 0.53884 0.25000 0.78216 1.00000
  Zr3 Zr 0.46116 0.75000 0.21784 1.00000
  Zr4 Zr 0.85105 0.75000 0.41404 1.00000
  Zr5 Zr 0.04271 0.25000 0.88418 1.00000
  Zr6 Zr 0.14895 0.25000 0.58596 1.00000
  Tc1 Tc 0.51545 0.25000 0.41028 1.00000
  Tc2 Tc 0.63289 0.25000 0.04928 1.00000
  Tc3 Tc 0.86786 0.75000 0.70934 1.00000
  Tc4 Tc 0.36711 0.75000 0.95072 1.00000
  Tc5 Tc 0.13214 0.25000 0.29066 1.00000
  Tc6 Tc 0.48455 0.75000 0.58972 1.00000
  Ge1 Ge 0.74730 0.25000 0.57968 1.00000
  Ge2 Ge 0.23809 0.75000 0.75156 1.00000
  Ge3 Ge 0.74245 0.75000 0.91365 1.00000
  Ge4 Ge 0.25270 0.75000 0.42032 1.00000
  Ge5 Ge 0.25755 0.25000 0.08635 1.00000
  Ge6 Ge 0.76191 0.25000 0.24844 1.00000
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