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HEAS Data Platform · Materials Science Database

Tm2MgNiRh

Alexandria ALEX

Alex-ID: agm052487366 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Tm2MgNiRh
Alex-ID
agm052487366
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
199.55
ų
Cell a
7.0358
Å
Cell b
4.0331
Å
Cell c
7.5776
Å
α angle
90.00
°
β angle
111.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2MgNiRh
Tm
4.00 · 40.0%
Mg
2.00 · 20.0%
Ni
2.00 · 20.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.6123
eV/atom
Corrected total energy
-53.4690
eV
Raw total energy
-53.4690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0198
eV
DOS at Fermi level
6.3758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_28_spg11

Decomposition

TmMgRh TmNi

Computed at

2025-01-02 16:58:18

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: agm052487366).

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 agm052487366
data_agm052487366
_cell_length_a     7.03584
_cell_length_b     4.03306
_cell_length_c     7.57757
_cell_angle_alpha  90.00000
_cell_angle_beta   111.86471
_cell_angle_gamma  90.00000
_cell_volume       199.55345
_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
  Tm1 Tm 0.63464 0.25000 0.39485 1.00000
  Tm2 Tm 0.05750 0.25000 0.21175 1.00000
  Tm3 Tm 0.36536 0.75000 0.60515 1.00000
  Tm4 Tm 0.94250 0.75000 0.78825 1.00000
  Mg1 Mg 0.66409 0.75000 0.06047 1.00000
  Mg2 Mg 0.33591 0.25000 0.93953 1.00000
  Ni1 Ni 0.93409 0.75000 0.41280 1.00000
  Ni2 Ni 0.06591 0.25000 0.58720 1.00000
  Rh1 Rh 0.33284 0.75000 0.19579 1.00000
  Rh2 Rh 0.66716 0.25000 0.80421 1.00000
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