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Er2Tl(PN3)2

Alexandria ALEX

Alex-ID: agm004576341 · Space group: C2/m (#12)

Basic Information

Formula
Er2Tl(PN3)2
Alex-ID
agm004576341
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.10
ų
Cell a
6.2116
Å
Cell b
6.4338
Å
Cell c
6.3559
Å
α angle
117.09
°
β angle
89.96
°
γ angle
61.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Tl(PN3)2
Er
2.00 · 18.2%
Tl
1.00 · 9.1%
P
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2145
eV/atom
Formation energy
-0.8024
eV/atom
Corrected total energy
-78.8528
eV
Raw total energy
-78.8528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0351
eV
DOS at Fermi level
4.8636
Total magnetisation
0.2300
μB

Additional Information

Prototype ID

AB2C2D6_23_spg12

Decomposition

TlN TlP4N7 ErN

Computed at

2022-06-24 07:35:45.283632

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: agm004576341).

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 agm004576341
data_agm004576341
_cell_length_a     6.21158
_cell_length_b     6.43384
_cell_length_c     6.35590
_cell_angle_alpha  117.08803
_cell_angle_beta   89.96233
_cell_angle_gamma  61.18832
_cell_volume       190.10027
_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
  Er1 Er 0.82517 0.34969 0.80232 1.00000
  Er2 Er 0.17483 0.65031 0.19768 1.00000
  Tl1 Tl 0.50000 0.00000 0.50000 1.00000
  P1 P 0.15495 0.69093 0.75525 1.00000
  P2 P 0.84505 0.30907 0.24475 1.00000
  N1 N 0.40925 0.60295 0.83668 1.00000
  N2 N 0.01107 0.39787 0.16382 1.00000
  N3 N 0.06646 0.86801 0.62980 1.00000
  N4 N 0.98893 0.60213 0.83618 1.00000
  N5 N 0.93354 0.13199 0.37020 1.00000
  N6 N 0.59075 0.39705 0.16332 1.00000
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