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CaPm2Tl

Alexandria ALEX

Alex-ID: agm003622945 · Space group: P2_1/m (#11)

Basic Information

Formula
CaPm2Tl
Alex-ID
agm003622945
Elements
3
Sites
16
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
516.82
ų
Cell a
5.3780
Å
Cell b
6.9726
Å
Cell c
14.1230
Å
α angle
77.39
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPm2Tl
Ca
4.00 · 25.0%
Pm
8.00 · 50.0%
Tl
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0874
eV/atom
Formation energy
-0.1854
eV/atom
Corrected total energy
-58.4439
eV
Raw total energy
-58.4439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
15.0291
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2450_spg11

Decomposition

CaPmTl Pm

Computed at

2022-04-14 06:24:12.557161

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: agm003622945).

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 agm003622945
data_agm003622945
_cell_length_a     5.37800
_cell_length_b     6.97263
_cell_length_c     14.12300
_cell_angle_alpha  77.38843
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       516.81828
_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 0.24976 0.47872 0.20731 1.00000
  Ca2 Ca 0.75024 0.52128 0.79269 1.00000
  Ca3 Ca 0.74976 0.02128 0.29269 1.00000
  Ca4 Ca 0.25024 0.97872 0.70731 1.00000
  Pm1 Pm 0.75021 0.99889 0.87991 1.00000
  Pm2 Pm 0.24979 0.00111 0.12009 1.00000
  Pm3 Pm 0.25021 0.50111 0.62009 1.00000
  Pm4 Pm 0.74979 0.49889 0.37991 1.00000
  Pm5 Pm 0.74991 0.34651 0.05408 1.00000
  Pm6 Pm 0.25009 0.65349 0.94592 1.00000
  Pm7 Pm 0.24991 0.15349 0.44592 1.00000
  Pm8 Pm 0.75009 0.84651 0.55408 1.00000
  Tl1 Tl 0.75022 0.26460 0.61270 1.00000
  Tl2 Tl 0.24978 0.73540 0.38730 1.00000
  Tl3 Tl 0.25022 0.23540 0.88730 1.00000
  Tl4 Tl 0.74978 0.76460 0.11270 1.00000
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