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Tm3Mg7Cd

Alexandria ALEX

Alex-ID: agm005994801 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Tm3Mg7Cd
Alex-ID
agm005994801
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
563.39
ų
Cell a
3.2833
Å
Cell b
11.4069
Å
Cell c
15.2010
Å
α angle
90.00
°
β angle
90.00
°
γ angle
98.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Mg7Cd
Tm
6.00 · 27.3%
Mg
14.00 · 63.6%
Cd
2.00 · 9.1%

Energy & Stability

Energy above hull
0.1683
eV/atom
Formation energy
0.0747
eV/atom
Corrected total energy
-49.3577
eV
Raw total energy
-49.3576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_171_spg63

Decomposition

TmMg3 TmMgCd

Computed at

2023-08-12 03:47:11.074920

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: agm005994801).

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 agm005994801
data_agm005994801
_cell_length_a     3.28332
_cell_length_b     11.40693
_cell_length_c     15.20101
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  98.27460
_cell_volume       563.39037
_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 0.12117 0.24233 0.45089 1.00000
  Tm2 Tm 0.87883 0.75767 0.54911 1.00000
  Tm3 Tm 0.26474 0.52948 0.75000 1.00000
  Tm4 Tm 0.73526 0.47052 0.25000 1.00000
  Tm5 Tm 0.12117 0.24233 0.04911 1.00000
  Tm6 Tm 0.87883 0.75767 0.95089 1.00000
  Mg1 Mg 0.41308 0.82615 0.75000 1.00000
  Mg2 Mg 0.58692 0.17385 0.25000 1.00000
  Mg3 Mg 0.49456 0.98913 0.40772 1.00000
  Mg4 Mg 0.50544 0.01087 0.59228 1.00000
  Mg5 Mg 0.50544 0.01087 0.90772 1.00000
  Mg6 Mg 0.49456 0.98913 0.09228 1.00000
  Mg7 Mg 0.37180 0.74359 0.34531 1.00000
  Mg8 Mg 0.62820 0.25641 0.65469 1.00000
  Mg9 Mg 0.26325 0.52650 0.42564 1.00000
  Mg10 Mg 0.73675 0.47350 0.57436 1.00000
  Mg11 Mg 0.73675 0.47350 0.92564 1.00000
  Mg12 Mg 0.26325 0.52650 0.07436 1.00000
  Mg13 Mg 0.37180 0.74359 0.15469 1.00000
  Mg14 Mg 0.62820 0.25641 0.84531 1.00000
  Cd1 Cd 0.96683 0.93366 0.25000 1.00000
  Cd2 Cd 0.03317 0.06634 0.75000 1.00000
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