Navigation

HEAS Data Platform · Materials Science Database

Tb2MgSe3

Alexandria ALEX

Alex-ID: agm005756879 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2MgSe3
Alex-ID
agm005756879
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
140.54
ų
Cell a
4.0172
Å
Cell b
4.0168
Å
Cell c
9.1616
Å
α angle
102.67
°
β angle
102.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2MgSe3
Tb
2.00 · 33.3%
Mg
1.00 · 16.7%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0585
eV/atom
Formation energy
-1.5655
eV/atom
Corrected total energy
-30.7240
eV
Raw total energy
-30.7240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1280
eV
DOS at Fermi level
2.1210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

Tb5Se6 MgSe Mg

Computed at

2023-08-29 17:13:09.343299

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: agm005756879).

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 agm005756879
data_agm005756879
_cell_length_a     4.01716
_cell_length_b     4.01685
_cell_length_c     9.16158
_cell_angle_alpha  102.66925
_cell_angle_beta   102.67024
_cell_angle_gamma  90.00013
_cell_volume       140.54265
_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 0.10995 0.11112 0.22504 1.00000
  Tb2 Tb 0.75883 0.76001 0.52287 1.00000
  Mg1 Mg 0.43364 0.43601 0.87397 1.00000
  Se1 Se 0.93412 0.93586 0.87396 1.00000
  Se2 Se 0.27846 0.27962 0.56201 1.00000
  Se3 Se 0.59035 0.59150 0.18590 1.00000
Get direct link