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Tm5Mg3P8

Alexandria ALEX

Alex-ID: agm009070124 · Space group: R-3m (#166)

Basic Information

Formula
Tm5Mg3P8
Alex-ID
agm009070124
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
337.57
ų
Cell a
7.7763
Å
Cell b
7.7763
Å
Cell c
7.7763
Å
α angle
60.67
°
β angle
60.67
°
γ angle
60.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5Mg3P8
Tm
5.00 · 31.3%
Mg
3.00 · 18.8%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1817
eV/atom
Formation energy
-1.0402
eV/atom
Corrected total energy
-87.0627
eV
Raw total energy
-87.0627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3875
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

MgP4 Mg3P2 TmP

Computed at

2024-03-21 12:25:14.667528

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: agm009070124).

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 agm009070124
data_agm009070124
_cell_length_a     7.77629
_cell_length_b     7.77629
_cell_length_c     7.77629
_cell_angle_alpha  60.67394
_cell_angle_beta   60.67394
_cell_angle_gamma  60.67394
_cell_volume       337.56690
_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
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Tm3 Tm 0.00000 0.00000 0.00000 1.00000
  Tm4 Tm 0.50000 0.50000 0.00000 1.00000
  Tm5 Tm 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.50000 0.00000 0.00000 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  P1 P 0.75188 0.25003 0.25003 1.00000
  P2 P 0.25003 0.75188 0.25003 1.00000
  P3 P 0.25003 0.25003 0.75188 1.00000
  P4 P 0.75183 0.75183 0.75183 1.00000
  P5 P 0.24812 0.74997 0.74997 1.00000
  P6 P 0.74997 0.24812 0.74997 1.00000
  P7 P 0.74997 0.74997 0.24812 1.00000
  P8 P 0.24817 0.24817 0.24817 1.00000
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