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Ca19Cd8N7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292762 · Space group: Fm-3m (#225)

Basic Information

Formula
Ca19Cd8N7
MP-ID
mp-3292762
Elements
3
Sites
34
Density
3.6621
g/cm³
Volume
797.53
ų
Cell a
10.4093
Å
Cell b
10.4093
Å
Cell c
10.4093
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
Cubic F
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.02 7.3605 22.9 (1,1,0)
17.04 5.2046 5.8 (1,2,1)
17.04 5.2046 11.6 (2,1,1)
20.00 4.4385 2.0 (2,2,1)
20.90 4.2496 2.3 (2,2,2)
20.90 4.2496 2.3 (2,0,0)
26.39 3.3772 16.8 (3,2,2)
27.09 3.2917 1.4 (3,2,1)
31.58 2.8330 100.0 (3,3,3)
36.10 2.4883 6.9 (4,3,2)
36.63 2.4535 60.7 (4,1,1)
38.68 2.3276 5.4 (4,3,1)
40.17 2.2449 14.1 (4,4,3)
40.65 2.2193 3.4 (4,4,2)
43.92 2.0613 1.2 (5,3,3)
47.44 1.9165 6.4 (5,4,4)
49.54 1.8401 1.3 (4,0,4)
51.17 1.7852 4.5 (5,5,4)
52.77 1.7349 38.9 (6,3,3)
54.33 1.6886 1.0 (4,0,-2)
59.94 1.5432 1.5 (6,5,2)
62.81 1.4795 32.9 (6,6,5)
63.16 1.4721 1.9 (7,4,3)
63.16 1.4721 1.4 (4,1,-3)
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Energy Properties

Formation Energy/atom
-0.70345
eV/atom
Energy/atom
-11.24664
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.2466
eV/atom
Volume/atom
23.46
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.4279
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000540
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.559
Element Family
Alkali-AlkEarth
Solute Fraction
0.441
Interstitial Fraction
0.206

High-Entropy Alloy Features

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
0.0803
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
29.585%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7935
smaller = more stable mixing
VEC
4.971
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-79.595
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9021
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.503
Family
Interstitial Alloy
Matrix Element
Ca · 0.559

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3292762
Reference Citation

The crystal structure and related material properties of Ca19Cd8N7 were obtained from the Materials Project database (MP-ID: mp-3292762, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ca19Cd8N7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.40926553
_cell_length_b   10.40926594
_cell_length_c   10.40926588
_cell_angle_alpha   59.99999706
_cell_angle_beta   59.99999576
_cell_angle_gamma   59.99999667
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca19Cd8N7
_chemical_formula_sum   'Ca19 Cd8 N7'
_cell_volume   797.52675350
_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  0.17433810  0.50000000  0.82566190  1.0
  Ca  Ca1  1  0.50000000  0.82566190  0.17433810  1.0
  Ca  Ca2  1  0.82566190  0.17433810  0.50000000  1.0
  Ca  Ca3  1  0.16537634  0.83462366  0.16537634  1.0
  Ca  Ca4  1  0.82566190  0.50000000  0.17433810  1.0
  Ca  Ca5  1  0.17433810  0.82566190  0.50000000  1.0
  Ca  Ca6  1  0.16537634  0.16537634  0.83462366  1.0
  Ca  Ca7  1  0.17433810  0.50000000  0.50000000  1.0
  Ca  Ca8  1  0.83462366  0.83462366  0.16537634  1.0
  Ca  Ca9  1  0.83462366  0.16537634  0.83462366  1.0
  Ca  Ca10  1  0.50000000  0.82566190  0.50000000  1.0
  Ca  Ca11  1  0.50000000  0.50000000  0.50000000  1.0
  Ca  Ca12  1  0.50000000  0.50000000  0.17433810  1.0
  Ca  Ca13  1  0.16537634  0.83462366  0.83462366  1.0
  Ca  Ca14  1  0.50000000  0.17433810  0.82566190  1.0
  Ca  Ca15  1  0.50000000  0.17433810  0.50000000  1.0
  Ca  Ca16  1  0.82566190  0.50000000  0.50000000  1.0
  Ca  Ca17  1  0.83462366  0.16537634  0.16537634  1.0
  Ca  Ca18  1  0.50000000  0.50000000  0.82566190  1.0
  Cd  Cd19  1  0.17546835  0.17546835  0.47359395  1.0
  Cd  Cd20  1  0.82453165  0.52640605  0.82453165  1.0
  Cd  Cd21  1  0.47359395  0.17546835  0.17546835  1.0
  Cd  Cd22  1  0.17546835  0.47359395  0.17546835  1.0
  Cd  Cd23  1  0.52640605  0.82453165  0.82453165  1.0
  Cd  Cd24  1  0.17546835  0.17546835  0.17546835  1.0
  Cd  Cd25  1  0.82453165  0.82453165  0.82453165  1.0
  Cd  Cd26  1  0.82453165  0.82453165  0.52640605  1.0
  N  N27  1  0.67350526  0.32649474  0.67350526  1.0
  N  N28  1  0.67350526  0.32649474  0.32649474  1.0
  N  N29  1  0.32649474  0.67350526  0.67350526  1.0
  N  N30  1  0.32649474  0.67350526  0.32649474  1.0
  N  N31  1  0.32649474  0.32649474  0.67350526  1.0
  N  N32  1  0.67350526  0.67350526  0.32649474  1.0
  N  N33  1  0.00000000  0.00000000  0.00000000  1.0
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