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Ca6Sn2NF

Elasticity Data ELA

MP-ID: mp-989590 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula
Ca6Sn2NF
MP-ID
mp-989590
Elements
4
Sites
10
Density
3.5576
g/cm³
Volume
238.46
ų
Cell a
6.9606
Å
Cell b
6.9606
Å
Cell c
6.9606
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
Yes
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
18.02 4.9219 17.7 (1,1,0)
25.60 3.4803 43.6 (2,1,1)
31.48 2.8416 100.0 (2,2,2)
36.51 2.4609 65.3 (2,2,0)
41.00 2.2011 11.8 (3,2,1)
45.12 2.0094 19.4 (3,3,2)
52.59 1.7401 43.0 (4,2,2)
56.05 1.6406 7.0 (4,1,1)
59.38 1.5564 9.4 (4,3,1)
62.60 1.4840 39.6 (4,4,2)
65.72 1.4208 14.1 (4,4,4)
68.77 1.3651 3.2 (5,3,2)
71.76 1.3154 10.9 (5,4,3)
77.59 1.2305 6.4 (4,4,0)
80.45 1.1937 5.0 (5,5,4)
83.29 1.1601 5.5 (5,5,2)
86.12 1.1292 16.4 (6,4,4)
88.93 1.1006 18.6 (6,4,2)
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Energy Properties

Formation Energy/atom
-1.31450
eV/atom
Energy/atom
-4.34506
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-4.2989
eV/atom
Volume/atom
23.85
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
0.132
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
45.559
GPa
GVRH
37.923
GPa
Young's Modulus E
89.058
GPa
Poisson Ratio ν
0.174
Pugh Ratio K/G
1.201
Vickers Hardness Est.
10.535
GPa
Ductility
Ductile
Anisotropy
0.046
Lame λ
20.277
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.600
Element Family
Alkali-AlkEarth
Solute Fraction
0.400
Interstitial Fraction
0.100

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0460
Homogeneous Poisson ν
0.1740
Debye Temperature
376.4
K
Sound Velocity
3,594.7
m/s
Homogeneity
0.1740

Related Tasks

Related computation task IDs (5)
aaadqdqx aaadulur aaadxaiv aaaepluz aaafaygt

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-989590
Reference Citation

The crystal structure and related material properties of Ca6Sn2NF were obtained from the Materials Project database (MP-ID: mp-989590, 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_Ca6Sn2NF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.96057813
_cell_length_b   6.96057813
_cell_length_c   6.96057813
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca6Sn2NF
_chemical_formula_sum   'Ca6 Sn2 N1 F1'
_cell_volume   238.46296575
_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
  Ca  Ca0  1  0.24071600  0.75928400  0.75928400  1.0
  Ca  Ca1  1  0.24071600  0.75928400  0.24071600  1.0
  Ca  Ca2  1  0.75928400  0.24071600  0.75928400  1.0
  Ca  Ca3  1  0.75928400  0.75928400  0.24071600  1.0
  Ca  Ca4  1  0.24071600  0.24071600  0.75928400  1.0
  Ca  Ca5  1  0.75928400  0.24071600  0.24071600  1.0
  Sn  Sn6  1  0.25000000  0.25000000  0.25000000  1.0
  Sn  Sn7  1  0.75000000  0.75000000  0.75000000  1.0
  N  N8  1  0.00000000  0.00000000  0.00000000  1.0
  F  F9  1  0.50000000  0.50000000  0.50000000  1.0
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