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TaCrGe

Alexandria ALEX

Alex-ID: agm002145396 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
TaCrGe
Alex-ID
agm002145396
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
178.73
ų
Cell a
3.6693
Å
Cell b
6.3837
Å
Cell c
7.6301
Å
α angle
89.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCrGe
Cr
4.00 · 33.3%
Ge
4.00 · 33.3%
Ta
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0682
eV/atom
Formation energy
-0.1887
eV/atom
Corrected total energy
-106.6374
eV
Raw total energy
-106.6374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
9.5788
Total magnetisation
1.6541
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

Ta2Cr3Ge TaGe2

Computed at

2018-12-28 14:12:57

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: agm002145396).

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 agm002145396
data_agm002145396
_cell_length_a     3.66934
_cell_length_b     6.38371
_cell_length_c     7.63013
_cell_angle_alpha  89.97808
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       178.72821
_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
  Cr1 Cr 0.75000 0.12285 0.95271 1.00000
  Cr2 Cr 0.75000 0.62315 0.54744 1.00000
  Cr3 Cr 0.25000 0.37684 0.45256 1.00000
  Cr4 Cr 0.25000 0.87715 0.04729 1.00000
  Ge1 Ge 0.75000 0.75084 0.85770 1.00000
  Ge2 Ge 0.75000 0.25090 0.64241 1.00000
  Ge3 Ge 0.25000 0.74910 0.35760 1.00000
  Ge4 Ge 0.25000 0.24917 0.14229 1.00000
  Ta1 Ta 0.25000 0.45630 0.82904 1.00000
  Ta2 Ta 0.25000 0.95621 0.67086 1.00000
  Ta3 Ta 0.75000 0.04380 0.32914 1.00000
  Ta4 Ta 0.75000 0.54369 0.17096 1.00000
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