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Sm2TlGaGe

Alexandria ALEX

Alex-ID: agm005000641 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Sm2TlGaGe
Alex-ID
agm005000641
Elements
4
Sites
10
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
250.53
ų
Cell a
4.3560
Å
Cell b
6.3489
Å
Cell c
9.0587
Å
α angle
90.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2TlGaGe
Sm
4.00 · 40.0%
Tl
2.00 · 20.0%
Ga
2.00 · 20.0%
Ge
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1324
eV/atom
Formation energy
-0.5189
eV/atom
Corrected total energy
-44.1089
eV
Raw total energy
-44.1089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
8.2457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1571_spg11

Decomposition

Sm4GaGe3 SmGa2 SmTl3

Computed at

2022-08-04 05:29:33.294444

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: agm005000641).

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 agm005000641
data_agm005000641
_cell_length_a     4.35598
_cell_length_b     6.34894
_cell_length_c     9.05871
_cell_angle_alpha  90.02485
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       250.52658
_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
  Sm1 Sm 0.75000 0.75596 0.53536 1.00000
  Sm2 Sm 0.75000 0.75561 0.96531 1.00000
  Sm3 Sm 0.25000 0.24404 0.46464 1.00000
  Sm4 Sm 0.25000 0.24439 0.03469 1.00000
  Tl1 Tl 0.25000 0.74014 0.25119 1.00000
  Tl2 Tl 0.75000 0.25986 0.74881 1.00000
  Ga1 Ga 0.25000 0.54807 0.75049 1.00000
  Ga2 Ga 0.75000 0.45193 0.24951 1.00000
  Ge1 Ge 0.25000 0.94051 0.75038 1.00000
  Ge2 Ge 0.75000 0.05949 0.24962 1.00000
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