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Tm2Mg3Pd4

Alexandria ALEX

Alex-ID: agm003336152 · Space group: Cmce (#64)

Basic Information

Formula
Tm2Mg3Pd4
Alex-ID
agm003336152
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
348.88
ų
Cell a
5.7742
Å
Cell b
7.3620
Å
Cell c
8.7002
Å
α angle
90.00
°
β angle
109.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Mg3Pd4
Tm
4.00 · 22.2%
Mg
6.00 · 33.3%
Pd
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0701
eV/atom
Formation energy
-0.7078
eV/atom
Corrected total energy
-81.7369
eV
Raw total energy
-81.7369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0394
eV
DOS at Fermi level
10.9249
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C4_206_spg64

Decomposition

TmMgPd MgPd TmPd

Computed at

2022-01-29 21:08:26.082880

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: agm003336152).

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 agm003336152
data_agm003336152
_cell_length_a     5.77422
_cell_length_b     7.36197
_cell_length_c     8.70017
_cell_angle_alpha  90.00000
_cell_angle_beta   109.38082
_cell_angle_gamma  90.00000
_cell_volume       348.88383
_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 0.10119 0.59059 0.20238 1.00000
  Tm2 Tm 0.89881 0.40941 0.79762 1.00000
  Tm3 Tm 0.39881 0.09059 0.79762 1.00000
  Tm4 Tm 0.60119 0.90941 0.20238 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Mg3 Mg 0.52044 0.75000 0.54089 1.00000
  Mg4 Mg 0.97956 0.25000 0.45911 1.00000
  Mg5 Mg 0.47956 0.25000 0.45911 1.00000
  Mg6 Mg 0.02044 0.75000 0.54089 1.00000
  Pd1 Pd 0.68432 0.75000 0.86864 1.00000
  Pd2 Pd 0.81568 0.25000 0.13136 1.00000
  Pd3 Pd 0.31568 0.25000 0.13136 1.00000
  Pd4 Pd 0.18432 0.75000 0.86864 1.00000
  Pd5 Pd 0.16497 0.96222 0.32994 1.00000
  Pd6 Pd 0.83503 0.03778 0.67006 1.00000
  Pd7 Pd 0.33503 0.46222 0.67006 1.00000
  Pd8 Pd 0.66497 0.53778 0.32994 1.00000
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