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Ca2Tm4Pb3O2

Alexandria ALEX

Alex-ID: agm004489657 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2Tm4Pb3O2
Alex-ID
agm004489657
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
274.80
ų
Cell a
4.6659
Å
Cell b
4.6659
Å
Cell c
13.0465
Å
α angle
100.30
°
β angle
100.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Tm4Pb3O2
Ca
2.00 · 18.2%
Tm
4.00 · 36.4%
Pb
3.00 · 27.3%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0544
eV/atom
Formation energy
-1.5519
eV/atom
Corrected total energy
-60.0022
eV
Raw total energy
-58.5976
eV

Electronic Structure

Indirect band gap
0.0627
eV
Direct band gap
0.0627
eV
DOS at Fermi level
1.5255
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

Ca2Tm3Pb4 Ca2Tm2Pb2O Tm5Pb3 Tm2O3

Computed at

2022-06-18 04:44:52.746045

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: agm004489657).

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 agm004489657
data_agm004489657
_cell_length_a     4.66589
_cell_length_b     4.66589
_cell_length_c     13.04655
_cell_angle_alpha  100.30087
_cell_angle_beta   100.30087
_cell_angle_gamma  90.00000
_cell_volume       274.79836
_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
  Ca1 Ca 0.30458 0.30458 0.60916 1.00000
  Ca2 Ca 0.69542 0.69542 0.39084 1.00000
  Tm1 Tm 0.41468 0.91468 0.82935 1.00000
  Tm2 Tm 0.91468 0.41468 0.82935 1.00000
  Tm3 Tm 0.08532 0.58532 0.17065 1.00000
  Tm4 Tm 0.58532 0.08532 0.17065 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.17348 0.17348 0.34696 1.00000
  Pb3 Pb 0.82652 0.82652 0.65304 1.00000
  O1 O 0.40718 0.40718 0.81437 1.00000
  O2 O 0.59282 0.59282 0.18563 1.00000
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