CaBi4O9
Elasticity Data ELAMP-ID: mp-1041411 · Space group: P2/c (#13)
Basic Information
Formula
CaBi4O9
MP-ID
mp-1041411
Elements
3
Sites
28
Density
8.2393
g/cm³
Volume
411.14
ų
Cell a
5.6838
Å
Cell b
8.2441
Å
Cell c
11.4550
Å
α Angle
49.99
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.02 | 6.3146 | 6.1 | (0,1,0) |
| 15.51 | 5.7144 | 3.1 | (0,1,2) |
| 15.59 | 5.6838 | 4.7 | (1,0,0) |
| 18.60 | 4.7704 | 7.6 | (1,0,1) |
| 19.00 | 4.6719 | 12.6 | (1,1,1) |
| 20.24 | 4.3870 | 6.2 | (0,0,2) |
| 21.67 | 4.1015 | 5.1 | (0,2,2) |
| 22.06 | 4.0299 | 2.7 | (1,1,2) |
| 25.65 | 3.4729 | 1.5 | (1,0,2) |
| 27.08 | 3.2928 | 100.0 | (1,1,-1) |
| 27.91 | 3.1969 | 1.2 | (1,2,1) |
| 28.27 | 3.1573 | 4.1 | (0,2,0) |
| 28.69 | 3.1111 | 4.9 | (1,1,3) |
| 29.48 | 3.0298 | 81.4 | (1,2,3) |
| 31.48 | 2.8419 | 22.2 | (2,0,0) |
| 33.34 | 2.6878 | 22.3 | (0,3,2) |
| 33.37 | 2.6853 | 2.9 | (2,1,1) |
| 33.54 | 2.6718 | 20.6 | (0,1,4) |
| 34.61 | 2.5916 | 2.4 | (2,1,0) |
| 35.34 | 2.5395 | 1.7 | (0,3,4) |
| 38.54 | 2.3360 | 2.7 | (2,2,2) |
| 38.74 | 2.3244 | 1.2 | (2,1,-1) |
| 39.34 | 2.2901 | 1.5 | (1,2,-1) |
| 39.35 | 2.2899 | 1.4 | (2,2,1) |
Energy Properties
Formation Energy/atom
-1.75447
eV/atom
Energy/atom
-6.18999
eV/atom
Energy above Hull
0.0011
eV/atom
Uncorrected Energy
-22.4900
eV/atom
Volume/atom
14.68
ų
c/a Ratio
2.0154
Electronic Properties
Metallic
Non-metal
Band Gap
0.776
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
85.547
GPa
GVRH
38.622
GPa
Young's Modulus E
100.710
GPa
Poisson Ratio ν
0.304
Pugh Ratio K/G
2.215
Vickers Hardness Est.
3.687
GPa
Ductility
Brittle
Anisotropy
0.591
Lame λ
59.799
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.643
Element Family
Metalloid-Nonmetal
Solute Fraction
0.357
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5910
Homogeneous Poisson ν
0.3040
Debye Temperature
309.4
K
Sound Velocity
2,419.5
m/s
Homogeneity
0.3040
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1041411
Reference Citation
The crystal structure and related material properties of CaBi4O9 were obtained from the Materials Project database (MP-ID: mp-1041411, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_CaBi4O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68383235
_cell_length_b 8.24412357
_cell_length_c 11.45503706
_cell_angle_alpha 49.99205081
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaBi4O9
_chemical_formula_sum 'Ca2 Bi8 O18'
_cell_volume 411.13613735
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.24121274 -0.00000000 0.25000000 1.0
Ca Ca1 1 0.75878726 -0.00000000 0.75000000 1.0
Bi Bi2 1 0.70285894 0.79982233 0.54937280 1.0
Bi Bi3 1 0.25024375 0.60620984 0.85660450 1.0
Bi Bi4 1 0.74975625 0.60620984 0.35660450 1.0
Bi Bi5 1 0.29714106 0.79982233 0.04937280 1.0
Bi Bi6 1 0.70285894 0.20017767 0.95062720 1.0
Bi Bi7 1 0.74975625 0.39379016 0.14339550 1.0
Bi Bi8 1 0.29714106 0.20017767 0.45062720 1.0
Bi Bi9 1 0.25024375 0.39379016 0.64339550 1.0
O O10 1 0.57188198 0.50000000 0.75000000 1.0
O O11 1 0.42811802 0.50000000 0.25000000 1.0
O O12 1 0.93335727 0.17639743 0.82655351 1.0
O O13 1 0.04325472 0.27732523 0.54297471 1.0
O O14 1 0.04325472 0.72267477 0.95702529 1.0
O O15 1 0.93335727 0.82360257 0.67344649 1.0
O O16 1 0.06664273 0.82360257 0.17344649 1.0
O O17 1 0.95674528 0.72267477 0.45702529 1.0
O O18 1 0.95674528 0.27732523 0.04297471 1.0
O O19 1 0.06664273 0.17639743 0.32655351 1.0
O O20 1 0.48303793 0.29169878 0.05359359 1.0
O O21 1 0.57175352 0.89424231 0.13915517 1.0
O O22 1 0.57175352 0.10575769 0.36084483 1.0
O O23 1 0.48303793 0.70830122 0.44640641 1.0
O O24 1 0.51696207 0.29169878 0.55359359 1.0
O O25 1 0.42824648 0.10575769 0.86084483 1.0
O O26 1 0.42824648 0.89424231 0.63915517 1.0
O O27 1 0.51696207 0.70830122 0.94640641 1.0
