Basic Information
Formula
Ca19In8N7
MP-ID
mp-642331
Elements
3
Sites
34
Density
3.7148
g/cm³
Volume
794.81
ų
Cell a
10.3974
Å
Cell b
10.3974
Å
Cell c
10.3974
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.04 | 7.3521 | 32.8 | (0,1,1) |
| 12.04 | 7.3521 | 32.8 | (1,0,1) |
| 12.04 | 7.3521 | 32.8 | (1,1,0) |
| 17.06 | 5.1987 | 11.3 | (1,-1,0) |
| 17.06 | 5.1987 | 11.3 | (1,0,-1) |
| 17.06 | 5.1987 | 11.3 | (1,1,2) |
| 17.06 | 5.1987 | 11.3 | (1,2,1) |
| 17.06 | 5.1987 | 11.3 | (2,1,1) |
| 17.06 | 5.1987 | 11.3 | (0,1,-1) |
| 20.03 | 4.4335 | 1.5 | (1,-1,1) |
| 20.03 | 4.4335 | 1.5 | (1,1,-1) |
| 20.03 | 4.4335 | 1.5 | (1,2,0) |
| 20.93 | 4.2447 | 4.5 | (2,0,0) |
| 20.93 | 4.2447 | 4.5 | (0,0,2) |
| 20.93 | 4.2447 | 4.5 | (0,2,0) |
| 20.93 | 4.2447 | 4.5 | (2,2,2) |
| 26.42 | 3.3734 | 5.7 | (2,-1,0) |
| 26.42 | 3.3734 | 5.7 | (2,0,-1) |
| 26.42 | 3.3734 | 11.4 | (1,0,-2) |
| 26.42 | 3.3734 | 5.7 | (1,1,3) |
| 26.42 | 3.3734 | 11.4 | (1,3,1) |
| 26.42 | 3.3734 | 5.7 | (3,1,1) |
| 26.42 | 3.3734 | 5.7 | (2,3,2) |
| 26.42 | 3.3734 | 11.4 | (0,2,-1) |
Energy Properties
Formation Energy/atom
-0.76126
eV/atom
Energy/atom
-4.24796
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.9673
eV/atom
Volume/atom
23.38
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0099
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.559
Element Family
Alkali-AlkEarth
Solute Fraction
0.441
Interstitial Fraction
0.206
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9910
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2394
J/mol·K
Ω Parameter
0.0761
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
28.720%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7973
smaller = more stable mixing
VEC
2.853
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-79.787
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9021
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-642331
Reference Citation
The crystal structure and related material properties of Ca19In8N7 were obtained from the Materials Project database (MP-ID: mp-642331, 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
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Raw CIF Data
# generated using pymatgen
data_Ca19In8N7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.39740012
_cell_length_b 10.39741617
_cell_length_c 10.39742559
_cell_angle_alpha 59.99984365
_cell_angle_beta 60.00023203
_cell_angle_gamma 60.00028580
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca19In8N7
_chemical_formula_sum 'Ca19 In8 N7'
_cell_volume 794.80793452
_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 0.17258550 0.49999968 0.82741478 1.0
Ca Ca1 1 0.49999980 0.82741541 0.17258446 1.0
Ca Ca2 1 0.82741407 0.17258491 0.50000021 1.0
Ca Ca3 1 0.16632141 0.83368020 0.16631930 1.0
Ca Ca4 1 0.82741428 0.50000058 0.17258456 1.0
Ca Ca5 1 0.17258557 0.82741472 0.49999969 1.0
Ca Ca6 1 0.16632091 0.16631973 0.83367984 1.0
Ca Ca7 1 0.17258603 0.49999992 0.49999982 1.0
Ca Ca8 1 0.83367868 0.83368048 0.16631965 1.0
Ca Ca9 1 0.83367865 0.16631973 0.83368031 1.0
Ca Ca10 1 0.49999947 0.82741486 0.49999972 1.0
Ca Ca11 1 0.49999995 0.49999985 0.49999987 1.0
Ca Ca12 1 0.50000017 0.50000017 0.17258492 1.0
Ca Ca13 1 0.16632047 0.83367938 0.83367970 1.0
Ca Ca14 1 0.49999975 0.17258479 0.82741567 1.0
Ca Ca15 1 0.50000009 0.17258512 0.50000038 1.0
Ca Ca16 1 0.82741345 0.50000015 0.49999995 1.0
Ca Ca17 1 0.83367941 0.16632047 0.16632019 1.0
Ca Ca18 1 0.49999988 0.49999990 0.82741500 1.0
In In19 1 0.17531080 0.17530221 0.47407795 1.0
In In20 1 0.82468905 0.52592191 0.82469778 1.0
In In21 1 0.47408302 0.17530523 0.17530514 1.0
In In22 1 0.17531089 0.47407780 0.17530214 1.0
In In23 1 0.52592004 0.82469313 0.82469695 1.0
In In24 1 0.17530660 0.17530514 0.17530503 1.0
In In25 1 0.82469366 0.82469451 0.82469496 1.0
In In26 1 0.82468905 0.82469814 0.52592370 1.0
N N27 1 0.67409048 0.32590869 0.67409156 1.0
N N28 1 0.67409091 0.32590913 0.32590857 1.0
N N29 1 0.32590904 0.67409078 0.67409126 1.0
N N30 1 0.32590931 0.67409116 0.32590838 1.0
N N31 1 0.32590908 0.32590859 0.67409144 1.0
N N32 1 0.67409058 0.67409155 0.32590822 1.0
N N33 1 -0.00000006 -0.00000004 -0.00000010 1.0
