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ThMgAs2Rh5

Alexandria ALEX

Alex-ID: agm005172453 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
ThMgAs2Rh5
Alex-ID
agm005172453
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
152.37
ų
Cell a
4.2443
Å
Cell b
4.2443
Å
Cell c
8.4586
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThMgAs2Rh5
Th
1.00 · 11.1%
Mg
1.00 · 11.1%
As
2.00 · 22.2%
Rh
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0895
eV/atom
Formation energy
-0.6526
eV/atom
Corrected total energy
-60.9463
eV
Raw total energy
-60.9462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5386
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_202_spg123

Decomposition

Th2As4Rh7 Th2AsRh6 Mg5AsRh6 AsRh2

Computed at

2023-01-16 04:46:35.174332

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: agm005172453).

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 agm005172453
data_agm005172453
_cell_length_a     4.24428
_cell_length_b     4.24428
_cell_length_c     8.45858
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       152.37223
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  As1 As 0.50000 0.50000 0.15280 1.00000
  As2 As 0.50000 0.50000 0.84720 1.00000
  Rh1 Rh 0.00000 0.50000 0.28441 1.00000
  Rh2 Rh 0.50000 0.00000 0.28441 1.00000
  Rh3 Rh 0.00000 0.50000 0.71559 1.00000
  Rh4 Rh 0.50000 0.00000 0.71559 1.00000
  Rh5 Rh 0.50000 0.50000 0.50000 1.00000
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