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Pm4Nd2Tl3H2

Alexandria ALEX

Alex-ID: agm004490342 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm4Nd2Tl3H2
Alex-ID
agm004490342
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
300.88
ų
Cell a
4.8766
Å
Cell b
4.8766
Å
Cell c
13.1137
Å
α angle
100.72
°
β angle
100.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Nd2Tl3H2
Pm
4.00 · 36.4%
Nd
2.00 · 18.2%
Tl
3.00 · 27.3%
H
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1150
eV/atom
Formation energy
-0.3197
eV/atom
Corrected total energy
-45.6425
eV
Raw total energy
-45.6425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6473
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_0_spg139

Decomposition

Pm2Tl Nd5Tl3 Pm2TlH2 Pm

Computed at

2022-06-17 21:34:37.915883

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: agm004490342).

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 agm004490342
data_agm004490342
_cell_length_a     4.87655
_cell_length_b     4.87655
_cell_length_c     13.11371
_cell_angle_alpha  100.71555
_cell_angle_beta   100.71555
_cell_angle_gamma  90.00000
_cell_volume       300.87975
_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
  Pm1 Pm 0.41577 0.91577 0.83154 1.00000
  Pm2 Pm 0.91577 0.41577 0.83154 1.00000
  Pm3 Pm 0.08423 0.58423 0.16846 1.00000
  Pm4 Pm 0.58423 0.08423 0.16846 1.00000
  Nd1 Nd 0.30107 0.30107 0.60215 1.00000
  Nd2 Nd 0.69893 0.69893 0.39785 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.17320 0.17320 0.34640 1.00000
  Tl3 Tl 0.82680 0.82680 0.65360 1.00000
  H1 H 0.39737 0.39737 0.79475 1.00000
  H2 H 0.60263 0.60263 0.20525 1.00000
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