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LaMgTcGe2

Alexandria ALEX

Alex-ID: agm005017113 · Space group: I-4m2 (#119)

Basic Information

Formula
LaMgTcGe2
Alex-ID
agm005017113
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
101.85
ų
Cell a
4.1886
Å
Cell b
4.1886
Å
Cell c
6.5169
Å
α angle
108.75
°
β angle
108.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaMgTcGe2
La
1.00 · 20.0%
Mg
1.00 · 20.0%
Tc
1.00 · 20.0%
Ge
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1454
eV/atom
Formation energy
-0.3963
eV/atom
Corrected total energy
-28.1040
eV
Raw total energy
-28.1040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.2944
Total magnetisation
0.8500
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

La(MgGe)2 La(TcGe)2

Computed at

2022-07-04 13:55:46.403648

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: agm005017113).

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 agm005017113
data_agm005017113
_cell_length_a     4.18861
_cell_length_b     4.18861
_cell_length_c     6.51692
_cell_angle_alpha  108.74544
_cell_angle_beta   108.74544
_cell_angle_gamma  90.00000
_cell_volume       101.84544
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.25000 0.75000 0.50000 1.00000
  Tc1 Tc 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.61496 0.61496 0.22992 1.00000
  Ge2 Ge 0.38504 0.38504 0.77008 1.00000
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