Navigation

HEAS Data Platform · Materials Science Database

TmZr2Nb7

Alexandria ALEX

Alex-ID: agm012369867 · Space group: C2/m (#12)

Basic Information

Formula
TmZr2Nb7
Alex-ID
agm012369867
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.70
ų
Cell a
8.7887
Å
Cell b
8.7887
Å
Cell c
7.1316
Å
α angle
78.07
°
β angle
78.07
°
γ angle
22.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmZr2Nb7
Tm
1.00 · 10.0%
Zr
2.00 · 20.0%
Nb
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0845
eV/atom
Formation energy
0.0781
eV/atom
Corrected total energy
-91.2746
eV
Raw total energy
-91.2746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
13.3557
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_241_spg65

Decomposition

ZrNb17 Tm TmZr5

Computed at

2024-10-15 15:01:01.986355

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: agm012369867).

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 agm012369867
data_agm012369867
_cell_length_a     8.78867
_cell_length_b     8.78867
_cell_length_c     7.13159
_cell_angle_alpha  78.06868
_cell_angle_beta   78.06868
_cell_angle_gamma  21.99775
_cell_volume       201.70383
_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 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.19548 0.19548 0.89436 1.00000
  Zr2 Zr 0.80452 0.80452 0.10564 1.00000
  Nb1 Nb 0.79977 0.79977 0.59135 1.00000
  Nb2 Nb 0.20023 0.20023 0.40865 1.00000
  Nb3 Nb 0.60069 0.60069 0.66074 1.00000
  Nb4 Nb 0.39931 0.39931 0.33926 1.00000
  Nb5 Nb 0.39310 0.39310 0.77047 1.00000
  Nb6 Nb 0.60690 0.60690 0.22953 1.00000
  Nb7 Nb 0.00000 0.00000 0.50000 1.00000
Get direct link