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Pm3Mg7Tl4

Alexandria ALEX

Alex-ID: agm005704084 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Mg7Tl4
Alex-ID
agm005704084
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
359.11
ų
Cell a
4.7515
Å
Cell b
9.0263
Å
Cell c
9.2607
Å
α angle
72.81
°
β angle
75.13
°
γ angle
74.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Mg7Tl4
Pm
3.00 · 21.4%
Mg
7.00 · 50.0%
Tl
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-0.2301
eV/atom
Corrected total energy
-38.1001
eV
Raw total energy
-38.1001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0087
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_34_spg12

Decomposition

PmMg3Tl2 PmMgTl Mg

Computed at

2023-06-29 17:10:45.717599

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: agm005704084).

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 agm005704084
data_agm005704084
_cell_length_a     4.75154
_cell_length_b     9.02627
_cell_length_c     9.26070
_cell_angle_alpha  72.80967
_cell_angle_beta   75.13495
_cell_angle_gamma  74.73961
_cell_volume       359.10643
_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 0.29899 0.19169 0.21032 1.00000
  Pm2 Pm 0.70101 0.80831 0.78968 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.33304 0.82050 0.51342 1.00000
  Mg2 Mg 0.49013 0.19581 0.82394 1.00000
  Mg3 Mg 0.84160 0.38426 0.93254 1.00000
  Mg4 Mg 0.66696 0.17950 0.48658 1.00000
  Mg5 Mg 0.15840 0.61574 0.06746 1.00000
  Mg6 Mg 0.00000 0.00000 0.00000 1.00000
  Mg7 Mg 0.50987 0.80419 0.17606 1.00000
  Tl1 Tl 0.64614 0.46144 0.24628 1.00000
  Tl2 Tl 0.35386 0.53856 0.75372 1.00000
  Tl3 Tl 0.87541 0.90802 0.34116 1.00000
  Tl4 Tl 0.12459 0.09198 0.65884 1.00000
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