Tb2MgSe4

Alexandria ALEX

Alex-ID: agm005258154 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Tb2MgSe4

Alex-ID

agm005258154

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

857.45

Å³

Cell a

7.6902

Cell b

9.1922

Cell c

12.4120

α angle

99.87

β angle

96.34

γ angle

92.42

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tb2MgSe4

8.00 · 28.6%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.1813

eV/atom

Formation energy

-1.5245

eV/atom

Corrected total energy

-141.9719

Raw total energy

-141.9719

Electronic Structure

Indirect band gap

1.7870

Direct band gap

1.8458

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4_2450_spg2

Decomposition

Tb2Se3 MgSe

Computed at

2023-05-11 20:10:33.194957

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: agm005258154).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005258154
data_agm005258154
_cell_length_a     7.69018
_cell_length_b     9.19224
_cell_length_c     12.41197
_cell_angle_alpha  99.87144
_cell_angle_beta   96.34265
_cell_angle_gamma  92.41900
_cell_volume       857.44514
_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 0.86257 0.29435 0.65310 1.00000
  Tb2 Tb 0.13743 0.70565 0.34690 1.00000
  Tb3 Tb 0.74742 0.12265 0.99404 1.00000
  Tb4 Tb 0.25258 0.87735 0.00596 1.00000
  Tb5 Tb 0.62728 0.43918 0.32522 1.00000
  Tb6 Tb 0.37272 0.56082 0.67478 1.00000
  Tb7 Tb 0.64130 0.97859 0.35935 1.00000
  Tb8 Tb 0.35870 0.02141 0.64065 1.00000
  Mg1 Mg 0.86446 0.79223 0.69554 1.00000
  Mg2 Mg 0.13554 0.20777 0.30446 1.00000
  Mg3 Mg 0.76006 0.58799 0.98409 1.00000
  Mg4 Mg 0.23994 0.41201 0.01591 1.00000
  Se1 Se 0.90143 0.34929 0.87986 1.00000
  Se2 Se 0.09857 0.65071 0.12014 1.00000
  Se3 Se 0.88609 0.83418 0.90254 1.00000
  Se4 Se 0.11391 0.16582 0.09746 1.00000
  Se5 Se 0.85167 0.23960 0.40287 1.00000
  Se6 Se 0.14833 0.76040 0.59713 1.00000
  Se7 Se 0.78550 0.71323 0.35499 1.00000
  Se8 Se 0.21450 0.28677 0.64501 1.00000
  Se9 Se 0.70999 0.00396 0.60569 1.00000
  Se10 Se 0.29001 0.99604 0.39431 1.00000
  Se11 Se 0.69810 0.54283 0.60246 1.00000
  Se12 Se 0.30190 0.45717 0.39754 1.00000
  Se13 Se 0.58249 0.96586 0.13868 1.00000
  Se14 Se 0.41751 0.03414 0.86132 1.00000
  Se15 Se 0.59361 0.39578 0.09930 1.00000
  Se16 Se 0.40639 0.60422 0.90070 1.00000

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