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La5PrCoHg2

Alexandria ALEX

Alex-ID: agm005164036 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
La5PrCoHg2
Alex-ID
agm005164036
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
552.39
ų
Cell a
3.8345
Å
Cell b
10.4908
Å
Cell c
13.9672
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5PrCoHg2
La
10.00 · 55.6%
Pr
2.00 · 11.1%
Co
2.00 · 11.1%
Hg
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1164
eV/atom
Formation energy
-0.1566
eV/atom
Corrected total energy
-77.3530
eV
Raw total energy
-77.3530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.2062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_379_spg36

Decomposition

La5CoHg2 Pr

Computed at

2023-01-20 02:17:15.302779

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: agm005164036).

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 agm005164036
data_agm005164036
_cell_length_a     3.83445
_cell_length_b     10.49082
_cell_length_c     13.96724
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.53014
_cell_volume       552.39197
_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 0.36262 0.72524 0.03404 1.00000
  La2 La 0.72678 0.45356 0.88999 1.00000
  La3 La 0.49419 0.98839 0.67124 1.00000
  La4 La 0.27167 0.54333 0.68291 1.00000
  La5 La 0.88636 0.77272 0.53961 1.00000
  La6 La 0.63738 0.27476 0.53404 1.00000
  La7 La 0.27322 0.54644 0.38999 1.00000
  La8 La 0.50581 0.01161 0.17124 1.00000
  La9 La 0.72833 0.45667 0.18291 1.00000
  La10 La 0.11364 0.22728 0.03961 1.00000
  Pr1 Pr 0.50707 0.01415 0.89805 1.00000
  Pr2 Pr 0.49293 0.98585 0.39805 1.00000
  Co1 Co 0.76179 0.52358 0.53596 1.00000
  Co2 Co 0.23821 0.47642 0.03596 1.00000
  Hg1 Hg 0.88623 0.77245 0.81346 1.00000
  Hg2 Hg 0.11357 0.22714 0.75871 1.00000
  Hg3 Hg 0.11377 0.22755 0.31346 1.00000
  Hg4 Hg 0.88643 0.77286 0.25871 1.00000
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