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Ca4Er2Tl

Alexandria ALEX

Alex-ID: agm095977563 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Ca4Er2Tl
Alex-ID
agm095977563
Elements
3
Sites
7
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
256.41
ų
Cell a
5.1451
Å
Cell b
5.3779
Å
Cell c
9.2669
Å
α angle
90.00
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Er2Tl
Ca
4.00 · 57.1%
Er
2.00 · 28.6%
Tl
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2077
eV/atom
Formation energy
0.0448
eV/atom
Corrected total energy
-19.1866
eV
Raw total energy
-19.1866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_610_spg6

Decomposition

Ca8Tl3 Ca Er

Computed at

2025-04-10 15:03:32

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: agm095977563).

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 agm095977563
data_agm095977563
_cell_length_a     5.14510
_cell_length_b     5.37788
_cell_length_c     9.26691
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00608
_cell_angle_gamma  90.00000
_cell_volume       256.41293
_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 0.42870 0.00000 0.73068 1.00000
  Ca2 Ca 0.42859 0.50000 0.42103 1.00000
  Ca3 Ca 0.92859 0.50000 0.72908 1.00000
  Ca4 Ca 0.42853 0.00000 0.12848 1.00000
  Er1 Er 0.92849 0.50000 0.13242 1.00000
  Er2 Er 0.92860 0.00000 0.41838 1.00000
  Tl1 Tl 0.42850 0.50000 0.93992 1.00000
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