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Ba2TmMgTe5

Alexandria ALEX

Alex-ID: agm005160609 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ba2TmMgTe5
Alex-ID
agm005160609
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
656.48
ų
Cell a
4.6281
Å
Cell b
10.3416
Å
Cell c
14.0728
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2TmMgTe5
Ba
4.00 · 22.2%
Tm
2.00 · 11.1%
Mg
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0684
eV/atom
Formation energy
-1.3145
eV/atom
Corrected total energy
-74.9007
eV
Raw total energy
-74.9007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0162
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Ba(TmTe2)2 BaTe Te MgTe

Computed at

2023-01-16 07:10:01.648948

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: agm005160609).

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 agm005160609
data_agm005160609
_cell_length_a     4.62813
_cell_length_b     10.34161
_cell_length_c     14.07277
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.93011
_cell_volume       656.47627
_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
  Ba1 Ba 0.87160 0.74320 0.81506 1.00000
  Ba2 Ba 0.11320 0.22639 0.68816 1.00000
  Ba3 Ba 0.12840 0.25680 0.31506 1.00000
  Ba4 Ba 0.88680 0.77361 0.18816 1.00000
  Tm1 Tm 0.79231 0.58461 0.51622 1.00000
  Tm2 Tm 0.20769 0.41539 0.01622 1.00000
  Mg1 Mg 0.55992 0.11983 0.94411 1.00000
  Mg2 Mg 0.44008 0.88017 0.44411 1.00000
  Te1 Te 0.35633 0.71265 0.00600 1.00000
  Te2 Te 0.69409 0.38818 0.86870 1.00000
  Te3 Te 0.49617 0.99235 0.77149 1.00000
  Te4 Te 0.29049 0.58097 0.65960 1.00000
  Te5 Te 0.94384 0.88768 0.55464 1.00000
  Te6 Te 0.64367 0.28735 0.50600 1.00000
  Te7 Te 0.30591 0.61182 0.36870 1.00000
  Te8 Te 0.50383 0.00765 0.27149 1.00000
  Te9 Te 0.70951 0.41903 0.15960 1.00000
  Te10 Te 0.05616 0.11232 0.05464 1.00000
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