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LaHoTe3Pd

Alexandria ALEX

Alex-ID: agm005036588 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
LaHoTe3Pd
Alex-ID
agm005036588
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
354.52
ų
Cell a
4.2913
Å
Cell b
8.3066
Å
Cell c
10.1727
Å
α angle
102.13
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaHoTe3Pd
La
2.00 · 16.7%
Ho
2.00 · 16.7%
Te
6.00 · 50.0%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3165
eV/atom
Corrected total energy
-64.0454
eV
Raw total energy
-64.0454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
0.9543
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_379_spg11

Decomposition

LaHoTe3Pd

Computed at

2022-07-09 15:25:16.207869

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: agm005036588).

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 agm005036588
data_agm005036588
_cell_length_a     4.29129
_cell_length_b     8.30659
_cell_length_c     10.17269
_cell_angle_alpha  102.13191
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       354.51703
_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 0.25000 0.19316 0.29034 1.00000
  La2 La 0.75000 0.80684 0.70966 1.00000
  Ho1 Ho 0.25000 0.68126 0.17677 1.00000
  Ho2 Ho 0.75000 0.31874 0.82323 1.00000
  Te1 Te 0.75000 0.92492 0.13752 1.00000
  Te2 Te 0.25000 0.07508 0.86248 1.00000
  Te3 Te 0.25000 0.73020 0.47277 1.00000
  Te4 Te 0.75000 0.26980 0.52723 1.00000
  Te5 Te 0.75000 0.40975 0.14513 1.00000
  Te6 Te 0.25000 0.59025 0.85487 1.00000
  Pd1 Pd 0.25000 0.08319 0.59545 1.00000
  Pd2 Pd 0.75000 0.91681 0.40455 1.00000
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