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CaYMnBiO7

Alexandria ALEX

Alex-ID: agm011246587 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
CaYMnBiO7
Alex-ID
agm011246587
Elements
5
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
286.75
ų
Cell a
7.4080
Å
Cell b
7.4080
Å
Cell c
7.4080
Å
α angle
120.49
°
β angle
119.83
°
γ angle
89.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaYMnBiO7
Ca
2.00 · 9.1%
Y
2.00 · 9.1%
Mn
2.00 · 9.1%
Bi
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-2.4824
eV/atom
Corrected total energy
-167.0582
eV
Raw total energy
-153.8645
eV

Electronic Structure

Indirect band gap
0.5993
eV
Direct band gap
0.6967
eV
DOS at Fermi level
-0.1371
Total magnetisation
5.9943
μB

Additional Information

Prototype ID

ABCDE7_8_spg74

Decomposition

CaYMnBiO7

Computed at

2024-05-05 03:30:14.414827

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: agm011246587).

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 agm011246587
data_agm011246587
_cell_length_a     7.40799
_cell_length_b     7.40799
_cell_length_c     7.40799
_cell_angle_alpha  120.49370
_cell_angle_beta   119.82649
_cell_angle_gamma  89.72391
_cell_volume       286.75479
_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 0.00000 1.00000
  Ca2 Ca 0.50000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Bi2 Bi 0.00000 0.50000 0.50000 1.00000
  O1 O 0.38061 0.13061 0.25000 1.00000
  O2 O 0.61939 0.86939 0.75000 1.00000
  O3 O 0.35053 0.60053 0.75000 1.00000
  O4 O 0.94109 0.19109 0.75000 1.00000
  O5 O 0.92197 0.58759 0.76812 1.00000
  O6 O 0.31948 0.15385 0.73188 1.00000
  O7 O 0.92197 0.15385 0.33437 1.00000
  O8 O 0.31948 0.58759 0.16563 1.00000
  O9 O 0.64947 0.39947 0.25000 1.00000
  O10 O 0.05891 0.80891 0.25000 1.00000
  O11 O 0.07803 0.41241 0.23188 1.00000
  O12 O 0.68052 0.84615 0.26812 1.00000
  O13 O 0.07803 0.84615 0.66563 1.00000
  O14 O 0.68052 0.41241 0.83437 1.00000
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