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Tm3MgFe

Alexandria ALEX

Alex-ID: agm005776255 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Tm3MgFe
Alex-ID
agm005776255
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
506.58
ų
Cell a
3.5096
Å
Cell b
8.9384
Å
Cell c
16.1485
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3MgFe
Tm
12.00 · 60.0%
Mg
4.00 · 20.0%
Fe
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0503
eV/atom
Formation energy
-0.0253
eV/atom
Corrected total energy
-94.3924
eV
Raw total energy
-94.3924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
22.4818
Total magnetisation
5.4069
μB

Additional Information

Prototype ID

ABC3_7761_spg62

Decomposition

Tm2Mg Tm TmFe2

Computed at

2023-07-04 18:13:58.332092

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: agm005776255).

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 agm005776255
data_agm005776255
_cell_length_a     3.50957
_cell_length_b     8.93843
_cell_length_c     16.14854
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       506.58011
_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 0.25000 0.20564 0.49765 1.00000
  Tm2 Tm 0.75000 0.29436 0.99765 1.00000
  Tm3 Tm 0.75000 0.79436 0.50235 1.00000
  Tm4 Tm 0.25000 0.70564 0.00235 1.00000
  Tm5 Tm 0.25000 0.23478 0.81245 1.00000
  Tm6 Tm 0.75000 0.26522 0.31245 1.00000
  Tm7 Tm 0.75000 0.76522 0.18755 1.00000
  Tm8 Tm 0.25000 0.73478 0.68755 1.00000
  Tm9 Tm 0.25000 0.08435 0.14676 1.00000
  Tm10 Tm 0.75000 0.41565 0.64676 1.00000
  Tm11 Tm 0.75000 0.91565 0.85324 1.00000
  Tm12 Tm 0.25000 0.58435 0.35324 1.00000
  Mg1 Mg 0.25000 0.45024 0.16005 1.00000
  Mg2 Mg 0.75000 0.04976 0.66005 1.00000
  Mg3 Mg 0.75000 0.54976 0.83995 1.00000
  Mg4 Mg 0.25000 0.95024 0.33995 1.00000
  Fe1 Fe 0.25000 0.05152 0.96488 1.00000
  Fe2 Fe 0.75000 0.44848 0.46488 1.00000
  Fe3 Fe 0.75000 0.94848 0.03512 1.00000
  Fe4 Fe 0.25000 0.55152 0.53512 1.00000
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