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Cs2InBiF6

Elasticity Data ELA

MP-ID: mp-989538 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula
Cs2InBiF6
MP-ID
mp-989538
Elements
4
Sites
10
Density
4.8703
g/cm³
Volume
239.89
ų
Cell a
6.9745
Å
Cell b
6.9745
Å
Cell c
6.9745
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 18)
2θd (Å)Ihkl
15.56 5.6946 7.1 (1,1,1)
17.99 4.9317 4.1 (1,1,0)
25.54 3.4872 100.0 (2,1,1)
30.05 2.9739 3.2 (2,2,1)
36.44 2.4659 32.6 (2,2,0)
39.84 2.2628 1.0 (3,2,2)
40.92 2.2055 2.1 (3,2,1)
45.03 2.0134 43.6 (3,3,2)
47.92 1.8982 2.0 (3,3,3)
52.48 1.7436 21.7 (4,2,2)
55.08 1.6672 1.9 (4,3,2)
59.25 1.5595 20.4 (4,3,1)
65.57 1.4237 7.2 (4,4,4)
67.86 1.3812 1.1 (5,3,3)
71.59 1.3181 23.4 (5,4,3)
77.41 1.2329 3.3 (4,4,0)
83.09 1.1624 11.8 (6,3,3)
88.71 1.1028 9.5 (6,4,2)
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Energy Properties

Formation Energy/atom
-2.68211
eV/atom
Energy/atom
-4.67737
eV/atom
Energy above Hull
0.0402
eV/atom
Uncorrected Energy
-4.4002
eV/atom
Volume/atom
23.99
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
2.298
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0015
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

KVRH
27.515
GPa
GVRH
10.349
GPa
Young's Modulus E
27.588
GPa
Poisson Ratio ν
0.333
Pugh Ratio K/G
2.659
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.677
Lame λ
20.616
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6770
Homogeneous Poisson ν
0.3330
Debye Temperature
218.6
K
Sound Velocity
1,635.2
m/s
Homogeneity
0.3330

Related Tasks

Related computation task IDs (5)
aaaceijq aaadulvl aaaefngl aaaemwyf aaafaygh

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-989538
Reference Citation

The crystal structure and related material properties of Cs2InBiF6 were obtained from the Materials Project database (MP-ID: mp-989538, 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
Raw CIF Data 
# generated using pymatgen
data_Cs2InBiF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.97447561
_cell_length_b   6.97447561
_cell_length_c   6.97447561
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2InBiF6
_chemical_formula_sum   'Cs2 In1 Bi1 F6'
_cell_volume   239.89416355
_cell_formula_units_Z   1
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
  Cs  Cs0  1  0.75000000  0.75000000  0.75000000  1.0
  Cs  Cs1  1  0.25000000  0.25000000  0.25000000  1.0
  In  In2  1  0.50000000  0.50000000  0.50000000  1.0
  Bi  Bi3  1  0.00000000  0.00000000  0.00000000  1.0
  F  F4  1  0.76826500  0.23173500  0.23173500  1.0
  F  F5  1  0.23173500  0.23173500  0.76826500  1.0
  F  F6  1  0.23173500  0.76826500  0.76826500  1.0
  F  F7  1  0.23173500  0.76826500  0.23173500  1.0
  F  F8  1  0.76826500  0.23173500  0.76826500  1.0
  F  F9  1  0.76826500  0.76826500  0.23173500  1.0
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