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NdTl(CO3)2

Alexandria ALEX

Alex-ID: agm078175641 · Space group: Pmc2_1 (#26)

Basic Information

Formula
NdTl(CO3)2
Alex-ID
agm078175641
Elements
4
Sites
20
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
286.59
ų
Cell a
5.0665
Å
Cell b
6.8880
Å
Cell c
8.2121
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTl(CO3)2
Nd
2.00 · 10.0%
Tl
2.00 · 10.0%
C
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-2.3238
eV/atom
Corrected total energy
-157.1470
eV
Raw total energy
-148.7195
eV

Electronic Structure

Indirect band gap
3.8168
eV
Direct band gap
3.9413
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2948_spg26

Decomposition

NdTl(CO3)2

Computed at

2025-02-23 16:35:31

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: agm078175641).

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 agm078175641
data_agm078175641
_cell_length_a     5.06653
_cell_length_b     6.88796
_cell_length_c     8.21214
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       286.58793
_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 0.00000 0.79915 0.33077 1.00000
  Nd2 Nd 0.00000 0.29915 0.66923 1.00000
  Tl1 Tl 0.50000 0.79613 0.84493 1.00000
  Tl2 Tl 0.50000 0.29613 0.15507 1.00000
  C1 C 0.00000 0.98838 0.01247 1.00000
  C2 C 0.00000 0.48838 0.98753 1.00000
  C3 C 0.50000 0.10036 0.54382 1.00000
  C4 C 0.50000 0.60036 0.45618 1.00000
  O1 O 0.27186 0.55155 0.51717 1.00000
  O2 O 0.72814 0.05155 0.48283 1.00000
  O3 O 0.72814 0.55155 0.51717 1.00000
  O4 O 0.27186 0.05155 0.48283 1.00000
  O5 O 0.21844 0.95741 0.09174 1.00000
  O6 O 0.78156 0.45741 0.90826 1.00000
  O7 O 0.78156 0.95741 0.09174 1.00000
  O8 O 0.21844 0.45741 0.90826 1.00000
  O9 O 0.00000 0.53901 0.13888 1.00000
  O10 O 0.00000 0.03901 0.86112 1.00000
  O11 O 0.50000 0.70943 0.32768 1.00000
  O12 O 0.50000 0.20943 0.67232 1.00000
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