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NdTl(PO3)2

Alexandria ALEX

Alex-ID: agm004945484 · Space group: C2/c (#15)

Basic Information

Formula
NdTl(PO3)2
Alex-ID
agm004945484
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
388.40
ų
Cell a
6.9379
Å
Cell b
6.9379
Å
Cell c
11.0942
Å
α angle
110.64
°
β angle
110.64
°
γ angle
111.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTl(PO3)2
Nd
2.00 · 10.0%
Tl
2.00 · 10.0%
P
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0755
eV/atom
Formation energy
-2.7519
eV/atom
Corrected total energy
-150.4532
eV
Raw total energy
-142.0257
eV

Electronic Structure

Indirect band gap
3.0729
eV
Direct band gap
3.1185
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1864_spg15

Decomposition

TlP5 Tl3PO4 TlPO3 NdPO4

Computed at

2023-01-15 06:19:47.052031

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: agm004945484).

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 agm004945484
data_agm004945484
_cell_length_a     6.93793
_cell_length_b     6.93793
_cell_length_c     11.09420
_cell_angle_alpha  110.64062
_cell_angle_beta   110.64062
_cell_angle_gamma  111.31641
_cell_volume       388.40114
_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
  Nd1 Nd 0.59187 0.40813 0.25000 1.00000
  Nd2 Nd 0.40813 0.59187 0.75000 1.00000
  Tl1 Tl 0.17126 0.82874 0.25000 1.00000
  Tl2 Tl 0.82874 0.17126 0.75000 1.00000
  P1 P 0.29368 0.06682 0.81263 1.00000
  P2 P 0.93318 0.70632 0.68737 1.00000
  P3 P 0.70632 0.93318 0.18737 1.00000
  P4 P 0.06682 0.29368 0.31263 1.00000
  O1 O 0.97529 0.45844 0.28761 1.00000
  O2 O 0.54156 0.02471 0.21239 1.00000
  O3 O 0.02471 0.54156 0.71239 1.00000
  O4 O 0.45844 0.97529 0.78761 1.00000
  O5 O 0.21585 0.26783 0.23917 1.00000
  O6 O 0.73217 0.78415 0.26083 1.00000
  O7 O 0.78415 0.73217 0.76083 1.00000
  O8 O 0.26783 0.21585 0.73917 1.00000
  O9 O 0.21009 0.37873 0.48208 1.00000
  O10 O 0.62127 0.78991 0.01792 1.00000
  O11 O 0.78991 0.62127 0.51792 1.00000
  O12 O 0.37873 0.21009 0.98208 1.00000
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