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PmMg2(TlCd)2

Alexandria ALEX

Alex-ID: agm004555439 · Space group: C2/m (#12)

Basic Information

Formula
PmMg2(TlCd)2
Alex-ID
agm004555439
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.98
ų
Cell a
5.0314
Å
Cell b
4.8640
Å
Cell c
8.8818
Å
α angle
107.64
°
β angle
90.00
°
γ angle
121.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmMg2(TlCd)2
Pm
1.00 · 14.3%
Mg
2.00 · 28.6%
Tl
2.00 · 28.6%
Cd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0690
eV/atom
Formation energy
-0.1546
eV/atom
Corrected total energy
-15.6016
eV
Raw total energy
-15.6016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8704
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_76_spg12

Decomposition

Pm2MgTl5 PmMgCd2 MgCd PmTl3

Computed at

2022-06-23 12:42:16.392818

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: agm004555439).

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 agm004555439
data_agm004555439
_cell_length_a     5.03137
_cell_length_b     4.86399
_cell_length_c     8.88180
_cell_angle_alpha  107.63579
_cell_angle_beta   90.00000
_cell_angle_gamma  121.14500
_cell_volume       173.98489
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.14376 0.28752 0.41921 1.00000
  Mg2 Mg 0.85624 0.71248 0.58079 1.00000
  Tl1 Tl 0.73453 0.46906 0.19009 1.00000
  Tl2 Tl 0.26547 0.53094 0.80991 1.00000
  Cd1 Cd 0.55665 0.11330 0.68816 1.00000
  Cd2 Cd 0.44335 0.88670 0.31184 1.00000
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