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Ac2TlInGe

Alexandria ALEX

Alex-ID: agm005000752 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ac2TlInGe
Alex-ID
agm005000752
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
347.40
ų
Cell a
4.5951
Å
Cell b
8.0265
Å
Cell c
9.8058
Å
α angle
106.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2TlInGe
Ac
4.00 · 40.0%
Tl
2.00 · 20.0%
In
2.00 · 20.0%
Ge
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1263
eV/atom
Formation energy
-0.4168
eV/atom
Corrected total energy
-40.1082
eV
Raw total energy
-40.1082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0262
eV
DOS at Fermi level
6.0562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1570_spg11

Decomposition

Ac2TlGe2 Ac4Ge3 Ac3Tl5 Ac3In5

Computed at

2022-08-04 05:44:05.132068

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: agm005000752).

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 agm005000752
data_agm005000752
_cell_length_a     4.59508
_cell_length_b     8.02647
_cell_length_c     9.80577
_cell_angle_alpha  106.13978
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       347.40492
_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
  Ac1 Ac 0.75000 0.81244 0.59807 1.00000
  Ac2 Ac 0.75000 0.75528 0.02355 1.00000
  Ac3 Ac 0.25000 0.18756 0.40193 1.00000
  Ac4 Ac 0.25000 0.24472 0.97645 1.00000
  Tl1 Tl 0.25000 0.72617 0.30237 1.00000
  Tl2 Tl 0.75000 0.27383 0.69763 1.00000
  In1 In 0.25000 0.51805 0.72620 1.00000
  In2 In 0.75000 0.48195 0.27380 1.00000
  Ge1 Ge 0.25000 0.85612 0.83106 1.00000
  Ge2 Ge 0.75000 0.14388 0.16894 1.00000
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