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La2TmHgSe5

Alexandria ALEX

Alex-ID: agm005157544 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
La2TmHgSe5
Alex-ID
agm005157544
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
475.14
ų
Cell a
4.1446
Å
Cell b
9.1668
Å
Cell c
12.8384
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2TmHgSe5
La
4.00 · 22.2%
Tm
2.00 · 11.1%
Hg
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1396
eV/atom
Formation energy
-1.5395
eV/atom
Corrected total energy
-91.9916
eV
Raw total energy
-91.9916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3051
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

La10Se19 LaTmSe3 Tm2Se3 Hg

Computed at

2023-01-19 13:54:27.734004

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: agm005157544).

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 agm005157544
data_agm005157544
_cell_length_a     4.14464
_cell_length_b     9.16679
_cell_length_c     12.83842
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.06570
_cell_volume       475.14244
_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
  La1 La 0.86709 0.73419 0.80923 1.00000
  La2 La 0.11837 0.23674 0.68368 1.00000
  La3 La 0.13291 0.26581 0.30923 1.00000
  La4 La 0.88163 0.76326 0.18368 1.00000
  Tm1 Tm 0.80106 0.60212 0.50901 1.00000
  Tm2 Tm 0.19894 0.39788 0.00901 1.00000
  Hg1 Hg 0.54003 0.08005 0.95737 1.00000
  Hg2 Hg 0.45997 0.91995 0.45737 1.00000
  Se1 Se 0.35558 0.71116 0.00063 1.00000
  Se2 Se 0.69389 0.38778 0.85261 1.00000
  Se3 Se 0.49537 0.99075 0.76594 1.00000
  Se4 Se 0.28909 0.57817 0.66221 1.00000
  Se5 Se 0.95257 0.90514 0.58331 1.00000
  Se6 Se 0.64442 0.28884 0.50063 1.00000
  Se7 Se 0.30611 0.61222 0.35261 1.00000
  Se8 Se 0.50463 0.00925 0.26594 1.00000
  Se9 Se 0.71091 0.42183 0.16221 1.00000
  Se10 Se 0.04743 0.09486 0.08331 1.00000
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