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CaMg6Nb

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1023193 · Space group: P4/mmm (#123)

Basic Information

Formula
CaMg6Nb
MP-ID
mp-1023193
Elements
3
Sites
8
Density
2.5021
g/cm³
Volume
185.03
ų
Cell a
6.3648
Å
Cell b
6.3648
Å
Cell c
4.5675
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.91 6.3648 23.8 (1,0,0)
19.43 4.5675 9.7 (0,0,1)
19.73 4.5006 19.5 (1,1,0)
23.98 3.7109 4.7 (1,0,1)
27.83 3.2058 15.2 (1,1,1)
28.04 3.1824 8.4 (2,0,0)
31.43 2.8464 2.4 (2,1,0)
34.34 2.6111 100.0 (2,0,1)
37.22 2.4157 8.5 (2,1,1)
39.46 2.2838 17.2 (0,0,2)
40.07 2.2503 31.4 (2,2,0)
42.03 2.1496 3.1 (1,0,2)
44.49 2.0366 4.3 (1,1,2)
44.90 2.0186 4.7 (2,2,1)
45.04 2.0127 3.5 (3,1,0)
47.24 1.9242 4.2 (3,0,1)
49.10 1.8554 3.3 (2,0,2)
49.49 1.8418 6.8 (3,1,1)
51.29 1.7813 1.3 (2,1,2)
51.79 1.7653 3.1 (3,2,0)
57.50 1.6029 20.7 (2,2,2)
57.96 1.5912 9.6 (4,0,0)
59.92 1.5437 1.0 (4,1,0)
61.40 1.5100 2.7 (3,1,2)
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Energy Properties

Formation Energy/atom
0.13583
eV/atom
Energy/atom
-2.60038
eV/atom
Energy above Hull
0.1685
eV/atom
Uncorrected Energy
-2.6004
eV/atom
Volume/atom
23.13
ų
c/a Ratio
0.7176

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0010
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

KVRH
42.167
GPa
GVRH
24.369
GPa
Young's Modulus E
61.299
GPa
Poisson Ratio ν
0.258
Pugh Ratio K/G
1.730
Vickers Hardness Est.
3.819
GPa
Ductility
Ductile
Anisotropy
2.957
Lame λ
25.921
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7356
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.1160
J/mol·K
Ω Parameter
5.4844
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.404%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1501
smaller = more stable mixing
VEC
2.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.311
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.716
Family
Mg-based Alloy
Matrix Element
Mg · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.9570
Homogeneous Poisson ν
0.2580
Debye Temperature
362.2
K
Sound Velocity
3,467.8
m/s
Homogeneity
0.2580

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1023193
Reference Citation

The crystal structure and related material properties of CaMg6Nb were obtained from the Materials Project database (MP-ID: mp-1023193, 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_CaMg6Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36483700
_cell_length_b   6.36483700
_cell_length_c   4.56750100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg6Nb
_chemical_formula_sum   'Ca1 Mg6 Nb1'
_cell_volume   185.03471830
_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  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg1  1  0.50000000  0.00000000  0.50000000  1.0
  Mg  Mg2  1  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg3  1  0.22893800  0.77106200  0.00000000  1.0
  Mg  Mg4  1  0.77106200  0.22893800  0.00000000  1.0
  Mg  Mg5  1  0.22893800  0.22893800  0.00000000  1.0
  Mg  Mg6  1  0.77106200  0.77106200  0.00000000  1.0
  Nb  Nb7  1  0.00000000  0.00000000  0.50000000  1.0
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