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Ca3LaTl4

Alexandria ALEX

Alex-ID: agm017257337 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ca3LaTl4
Alex-ID
agm017257337
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
241.40
ų
Cell a
3.9391
Å
Cell b
5.5314
Å
Cell c
11.0793
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3LaTl4
Ca
3.00 · 37.5%
La
1.00 · 12.5%
Tl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
-0.4331
eV/atom
Corrected total energy
-23.8631
eV
Raw total energy
-23.8631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1150_spg47

Decomposition

CaLa2Tl3 Ca5LaTl6

Computed at

2024-12-02 23:15:39

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: agm017257337).

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 agm017257337
data_agm017257337
_cell_length_a     3.93906
_cell_length_b     5.53140
_cell_length_c     11.07925
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       241.40032
_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
  Ca1 Ca 0.50000 0.00000 0.75444 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Ca3 Ca 0.50000 0.00000 0.24556 1.00000
  La1 La 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.24634 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.00000 0.50000 0.75366 1.00000
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