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Ca3Tm5Mg

Alexandria ALEX

Alex-ID: agm072393905 · Space group: Cm (#8)

Basic Information

Formula
Ca3Tm5Mg
Alex-ID
agm072393905
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
294.04
ų
Cell a
6.5181
Å
Cell b
6.5181
Å
Cell c
10.4341
Å
α angle
64.22
°
β angle
64.22
°
γ angle
49.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Tm5Mg
Ca
3.00 · 33.3%
Tm
5.00 · 55.6%
Mg
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1233
eV/atom
Formation energy
0.1043
eV/atom
Corrected total energy
-29.0194
eV
Raw total energy
-29.0194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6717
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB3C5_1230_spg8

Decomposition

Ca Tm CaMg2

Computed at

2024-09-24 13:45:22.129884

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: agm072393905).

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 agm072393905
data_agm072393905
_cell_length_a     6.51810
_cell_length_b     6.51810
_cell_length_c     10.43406
_cell_angle_alpha  64.21874
_cell_angle_beta   64.21874
_cell_angle_gamma  49.04127
_cell_volume       294.03947
_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
  Ca1 Ca 0.40522 0.40522 0.89897 1.00000
  Ca2 Ca 0.11398 0.11398 0.63907 1.00000
  Ca3 Ca 0.45332 0.45332 0.52787 1.00000
  Tm1 Tm 0.74399 0.74399 0.79264 1.00000
  Tm2 Tm 0.81401 0.81401 0.38005 1.00000
  Tm3 Tm 0.07218 0.07218 0.99981 1.00000
  Tm4 Tm 0.14448 0.14448 0.27605 1.00000
  Tm5 Tm 0.47797 0.47797 0.18763 1.00000
  Mg1 Mg 0.77262 0.77262 0.09238 1.00000
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