Navigation

HEAS Data Platform · Materials Science Database

Ca2TbMnNi2O7

Alexandria ALEX

Alex-ID: agm011127969 · Space group: Fmmm (#69)

Alexandria Database API

Basic Information

Formula
Ca2TbMnNi2O7
Alex-ID
agm011127969
Elements
5
Sites
26
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
334.35
ų
Cell a
11.8267
Å
Cell b
11.8108
Å
Cell c
5.4719
Å
α angle
76.78
°
β angle
76.45
°
γ angle
26.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2TbMnNi2O7
Ca
4.00 · 15.4%
Tb
2.00 · 7.7%
Mn
2.00 · 7.7%
Ni
4.00 · 15.4%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.1379
eV/atom
Formation energy
-2.3229
eV/atom
Corrected total energy
-188.5584
eV
Raw total energy
-166.7086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1569
eV
DOS at Fermi level
4.4530
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

ABC2D2E7_3_spg46

Decomposition

CaMn2O4 Tb2MnNiO6 CaO Ni NiO

Computed at

2024-05-31 22:47:34.615014

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: agm011127969).

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 agm011127969
data_agm011127969
_cell_length_a     11.82674
_cell_length_b     11.81085
_cell_length_c     5.47191
_cell_angle_alpha  76.77700
_cell_angle_beta   76.45324
_cell_angle_gamma  26.76976
_cell_volume       334.34926
_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 0.82009 0.37592 0.62408 1.00000
  Ca2 Ca 0.62408 0.17991 0.82009 1.00000
  Ca3 Ca 0.37592 0.82009 0.17991 1.00000
  Ca4 Ca 0.17991 0.62408 0.37592 1.00000
  Tb1 Tb 0.00000 0.50000 0.50000 1.00000
  Tb2 Tb 0.50000 0.00000 0.00000 1.00000
  Mn1 Mn 0.19599 0.80401 0.80401 1.00000
  Mn2 Mn 0.80401 0.19599 0.19599 1.00000
  Ni1 Ni 0.41605 0.92042 0.58395 1.00000
  Ni2 Ni 0.07958 0.58395 0.92042 1.00000
  Ni3 Ni 0.92042 0.41605 0.07958 1.00000
  Ni4 Ni 0.58395 0.07958 0.41605 1.00000
  O1 O 0.81630 0.81630 0.18370 1.00000
  O2 O 0.31577 0.31577 0.18423 1.00000
  O3 O 0.81534 0.18466 0.81534 1.00000
  O4 O 0.36798 0.79285 0.63202 1.00000
  O5 O 0.20715 0.63202 0.79285 1.00000
  O6 O 0.68762 0.68762 0.31238 1.00000
  O7 O 0.18423 0.18423 0.31577 1.00000
  O8 O 0.81577 0.81577 0.68423 1.00000
  O9 O 0.31238 0.31238 0.68762 1.00000
  O10 O 0.79285 0.36798 0.20715 1.00000
  O11 O 0.63202 0.20715 0.36798 1.00000
  O12 O 0.18466 0.81534 0.18466 1.00000
  O13 O 0.68423 0.68423 0.81577 1.00000
  O14 O 0.18370 0.18370 0.81630 1.00000
Get direct link