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TbCe2(MgAu2)3

Alexandria ALEX

Alex-ID: agm044245744 · Space group: Immm (#71)

Basic Information

Formula
TbCe2(MgAu2)3
Alex-ID
agm044245744
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
261.97
ų
Cell a
8.6354
Å
Cell b
8.6354
Å
Cell c
8.6354
Å
α angle
146.62
°
β angle
131.74
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe2(MgAu2)3
Tb
1.00 · 8.3%
Ce
2.00 · 16.7%
Mg
3.00 · 25.0%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-0.6935
eV/atom
Corrected total energy
-49.2695
eV
Raw total energy
-49.2695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
16.7894
Total magnetisation
1.3866
μB

Additional Information

Prototype ID

AB2C3D6_208_spg12

Decomposition

CeMgAu2 TbMgAu2

Computed at

2025-01-21 04:08:29

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: agm044245744).

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 agm044245744
data_agm044245744
_cell_length_a     8.63545
_cell_length_b     8.63545
_cell_length_c     8.63545
_cell_angle_alpha  146.61989
_cell_angle_beta   131.74038
_cell_angle_gamma  59.94737
_cell_volume       261.97062
_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
  Tb1 Tb 0.00000 0.50000 0.50000 1.00000
  Ce1 Ce 0.66606 0.16606 0.50000 1.00000
  Ce2 Ce 0.33394 0.83394 0.50000 1.00000
  Mg1 Mg 0.83284 0.83284 0.00000 1.00000
  Mg2 Mg 0.16716 0.16716 0.00000 1.00000
  Mg3 Mg 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.07988 0.33560 0.74427 1.00000
  Au2 Au 0.24257 0.00000 0.24257 1.00000
  Au3 Au 0.92012 0.66440 0.25573 1.00000
  Au4 Au 0.40867 0.66440 0.74427 1.00000
  Au5 Au 0.75743 0.00000 0.75743 1.00000
  Au6 Au 0.59133 0.33560 0.25573 1.00000
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