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CeTmIN2

Alexandria ALEX

Alex-ID: agm005010570 · Space group: P2_1/m (#11)

Basic Information

Formula
CeTmIN2
Alex-ID
agm005010570
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
232.44
ų
Cell a
4.1851
Å
Cell b
7.3721
Å
Cell c
7.9839
Å
α angle
109.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTmIN2
Ce
2.00 · 20.0%
Tm
2.00 · 20.0%
I
2.00 · 20.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1080
eV/atom
Formation energy
-1.7028
eV/atom
Corrected total energy
-72.7492
eV
Raw total energy
-72.7492
eV

Electronic Structure

Indirect band gap
1.1785
eV
Direct band gap
1.2203
eV
DOS at Fermi level
-0.0062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1656_spg11

Decomposition

CeIN TmN

Computed at

2022-07-04 17:32:21.778008

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: agm005010570).

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 agm005010570
data_agm005010570
_cell_length_a     4.18514
_cell_length_b     7.37206
_cell_length_c     7.98395
_cell_angle_alpha  109.33084
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       232.44204
_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
  Ce1 Ce 0.25000 0.64169 0.91348 1.00000
  Ce2 Ce 0.75000 0.35831 0.08652 1.00000
  Tm1 Tm 0.25000 0.62992 0.41802 1.00000
  Tm2 Tm 0.75000 0.37008 0.58198 1.00000
  I1 I 0.25000 0.02653 0.74588 1.00000
  I2 I 0.75000 0.97347 0.25412 1.00000
  N1 N 0.75000 0.50641 0.37190 1.00000
  N2 N 0.25000 0.49359 0.62810 1.00000
  N3 N 0.75000 0.51582 0.88411 1.00000
  N4 N 0.25000 0.48418 0.11589 1.00000
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