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La3As2(H2Pt)2

Alexandria ALEX

Alex-ID: agm006255708 · Space group: I4/mmm (#139)

Basic Information

Formula
La3As2(H2Pt)2
Alex-ID
agm006255708
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
183.01
ų
Cell a
11.1633
Å
Cell b
11.1633
Å
Cell c
11.1633
Å
α angle
158.73
°
β angle
158.73
°
γ angle
30.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3As2(H2Pt)2
La
3.00 · 27.3%
As
2.00 · 18.2%
H
4.00 · 36.4%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1585
eV/atom
Formation energy
-0.8365
eV/atom
Corrected total energy
-58.4177
eV
Raw total energy
-58.4177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_99_spg12

Decomposition

La2AsH3 LaH4Pt LaAsHPt LaAsPt

Computed at

2024-02-21 04:06:37

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: agm006255708).

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 agm006255708
data_agm006255708
_cell_length_a     11.16331
_cell_length_b     11.16331
_cell_length_c     11.16331
_cell_angle_alpha  158.72684
_cell_angle_beta   158.72684
_cell_angle_gamma  30.26284
_cell_volume       183.01135
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.17096 0.17096 0.00000 1.00000
  La3 La 0.82904 0.82904 0.00000 1.00000
  As1 As 0.31080 0.31080 0.00000 1.00000
  As2 As 0.68920 0.68920 0.00000 1.00000
  H1 H 0.42794 0.92794 0.50000 1.00000
  H2 H 0.92794 0.42794 0.50000 1.00000
  H3 H 0.07206 0.57206 0.50000 1.00000
  H4 H 0.57206 0.07206 0.50000 1.00000
  Pt1 Pt 0.43188 0.43188 0.00000 1.00000
  Pt2 Pt 0.56812 0.56812 0.00000 1.00000
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