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Ac4Tm2Mg

Alexandria ALEX

Alex-ID: agm096557465 · Space group: Pmm2 (#25)

Basic Information

Formula
Ac4Tm2Mg
Alex-ID
agm096557465
Elements
3
Sites
7
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
278.25
ų
Cell a
5.2630
Å
Cell b
5.6121
Å
Cell c
9.4203
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Tm2Mg
Ac
4.00 · 57.1%
Tm
2.00 · 28.6%
Mg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1766
eV/atom
Formation energy
0.1506
eV/atom
Corrected total energy
-25.9172
eV
Raw total energy
-25.9172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.0677
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_4553_spg1

Decomposition

Ac Tm AcMg2

Computed at

2025-04-10 21:58:47

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: agm096557465).

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 agm096557465
data_agm096557465
_cell_length_a     5.26305
_cell_length_b     5.61210
_cell_length_c     9.42030
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.24506
_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
  Ac1 Ac 0.00000 0.50000 0.71159 1.00000
  Ac2 Ac 0.00000 0.00000 0.41592 1.00000
  Ac3 Ac 0.50000 0.00000 0.71755 1.00000
  Ac4 Ac 0.00000 0.50000 0.13975 1.00000
  Tm1 Tm 0.50000 0.00000 0.15089 1.00000
  Tm2 Tm 0.50000 0.50000 0.41996 1.00000
  Mg1 Mg 0.00000 0.00000 0.94433 1.00000
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