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Ca3ErTm2Nb2(CuO7)2

Alexandria ALEX

Alex-ID: agm010374436 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
Ca3ErTm2Nb2(CuO7)2
Alex-ID
agm010374436
Elements
6
Sites
24
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
321.40
ų
Cell a
3.8845
Å
Cell b
3.8845
Å
Cell c
21.2998
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3ErTm2Nb2(CuO7)2
Ca
3.00 · 12.5%
Er
1.00 · 4.2%
Tm
2.00 · 8.3%
Nb
2.00 · 8.3%
Cu
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.1720
eV/atom
Formation energy
-3.0260
eV/atom
Corrected total energy
-190.0113
eV
Raw total energy
-180.1792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
3.5581
Total magnetisation
0.5051
μB

Additional Information

Prototype ID

AB2C2D2E3F14_1_spg99

Decomposition

Ca2Nb2O7 Er11Tm5O24 CaCu3O4 Ca4Nb2O9 Tm2O3 Cu

Computed at

2024-06-24 11:36:54.352198

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: agm010374436).

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 agm010374436
data_agm010374436
_cell_length_a     3.88448
_cell_length_b     3.88448
_cell_length_c     21.29976
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       321.39631
_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 0.00000 0.00000 0.79593 1.00000
  Ca2 Ca 0.50000 0.50000 0.20099 1.00000
  Ca3 Ca 0.00000 0.00000 0.56015 1.00000
  Er1 Er 0.50000 0.50000 0.05023 1.00000
  Tm1 Tm 0.50000 0.50000 0.44267 1.00000
  Tm2 Tm 0.00000 0.00000 0.94673 1.00000
  Nb1 Nb 0.50000 0.50000 0.65259 1.00000
  Nb2 Nb 0.00000 0.00000 0.34975 1.00000
  Cu1 Cu 0.50000 0.50000 0.86452 1.00000
  Cu2 Cu 0.00000 0.00000 0.13348 1.00000
  O1 O 0.50000 0.50000 0.73977 1.00000
  O2 O 0.00000 0.00000 0.26245 1.00000
  O3 O 0.00000 0.50000 0.63435 1.00000
  O4 O 0.50000 0.00000 0.63435 1.00000
  O5 O 0.50000 0.00000 0.37139 1.00000
  O6 O 0.00000 0.50000 0.37139 1.00000
  O7 O 0.50000 0.50000 0.53923 1.00000
  O8 O 0.00000 0.00000 0.45641 1.00000
  O9 O 0.00000 0.50000 0.99833 1.00000
  O10 O 0.50000 0.00000 0.99833 1.00000
  O11 O 0.00000 0.50000 0.86200 1.00000
  O12 O 0.50000 0.00000 0.86200 1.00000
  O13 O 0.50000 0.00000 0.13649 1.00000
  O14 O 0.00000 0.50000 0.13649 1.00000
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