TbTm2N3

Alexandria ALEX

Alex-ID: agm017682940 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

TbTm2N3

Alex-ID

agm017682940

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

344.21

Å³

Cell a

4.8586

Cell b

6.8728

Cell c

10.3080

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

TbTm2N3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0091

eV/atom

Formation energy

-1.9500

eV/atom

Corrected total energy

-196.5310

Raw total energy

-196.5310

Electronic Structure

Indirect band gap

0.1163

Direct band gap

0.1264

DOS at Fermi level

0.9252

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3_1824_spg62

Decomposition

TmN TbN

Computed at

2025-04-15 07:35:43

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: agm017682940).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm017682940
data_agm017682940
_cell_length_a     4.85859
_cell_length_b     6.87279
_cell_length_c     10.30801
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       344.20625
_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
  Tb1 Tb 0.25000 0.37397 0.58361 1.00000
  Tb2 Tb 0.25000 0.87397 0.91639 1.00000
  Tb3 Tb 0.75000 0.12603 0.08361 1.00000
  Tb4 Tb 0.75000 0.62603 0.41639 1.00000
  Tm1 Tm 0.25000 0.37467 0.24931 1.00000
  Tm2 Tm 0.25000 0.87467 0.25069 1.00000
  Tm3 Tm 0.25000 0.37566 0.91668 1.00000
  Tm4 Tm 0.25000 0.87566 0.58332 1.00000
  Tm5 Tm 0.75000 0.12434 0.41668 1.00000
  Tm6 Tm 0.75000 0.62434 0.08332 1.00000
  Tm7 Tm 0.75000 0.12533 0.74931 1.00000
  Tm8 Tm 0.75000 0.62533 0.75069 1.00000
  N1 N 0.25000 0.13022 0.08458 1.00000
  N2 N 0.25000 0.63022 0.41542 1.00000
  N3 N 0.25000 0.12132 0.41451 1.00000
  N4 N 0.25000 0.62132 0.08549 1.00000
  N5 N 0.25000 0.12576 0.75094 1.00000
  N6 N 0.25000 0.62576 0.74906 1.00000
  N7 N 0.75000 0.37424 0.25094 1.00000
  N8 N 0.75000 0.87424 0.24906 1.00000
  N9 N 0.75000 0.37868 0.91451 1.00000
  N10 N 0.75000 0.87868 0.58549 1.00000
  N11 N 0.75000 0.36978 0.58458 1.00000
  N12 N 0.75000 0.86978 0.91542 1.00000

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