Navigation

HEAS Data Platform · Materials Science Database

Ca2HoTl3

Alexandria ALEX

Alex-ID: agm020705474 · Space group: Imma (#74)

Basic Information

Formula
Ca2HoTl3
Alex-ID
agm020705474
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
342.25
ų
Cell a
9.4501
Å
Cell b
9.4501
Å
Cell c
9.4501
Å
α angle
146.59
°
β angle
131.99
°
γ angle
59.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2HoTl3
Ca
4.00 · 33.3%
Ho
2.00 · 16.7%
Tl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-0.4054
eV/atom
Corrected total energy
-36.2282
eV
Raw total energy
-36.2282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
6.4309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Ca2HoTl3

Computed at

2024-12-04 23:53:43

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: agm020705474).

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 agm020705474
data_agm020705474
_cell_length_a     9.45009
_cell_length_b     9.45009
_cell_length_c     9.45009
_cell_angle_alpha  146.59468
_cell_angle_beta   131.98995
_cell_angle_gamma  59.74847
_cell_volume       342.24732
_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 0.91818 0.16818 0.75000 1.00000
  Ca2 Ca 0.24379 0.49379 0.75000 1.00000
  Ca3 Ca 0.08182 0.83182 0.25000 1.00000
  Ca4 Ca 0.75621 0.50621 0.25000 1.00000
  Ho1 Ho 0.58945 0.83945 0.75000 1.00000
  Ho2 Ho 0.41055 0.16055 0.25000 1.00000
  Tl1 Tl 0.65630 0.66910 0.98720 1.00000
  Tl2 Tl 0.81810 0.33090 0.48720 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Tl4 Tl 0.34370 0.33090 0.01280 1.00000
  Tl5 Tl 0.50000 0.00000 0.50000 1.00000
  Tl6 Tl 0.18190 0.66910 0.51280 1.00000
Get direct link