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KMg(CO5)2

High-Entropy Materials HEA

MP-ID: mp-1180869 · Space group: P-1 (#2)

Basic Information

Formula
KMg(CO5)2
MP-ID
mp-1180869
Elements
4
Sites
14
Density
1.7699
g/cm³
Volume
232.13
ų
Cell a
5.0742
Å
Cell b
6.8153
Å
Cell c
7.1804
Å
α Angle
74.17
°
β Angle
78.77
°
γ Angle
79.52
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.97 6.8264 1.9 (0,0,1)
13.63 6.4955 1.3 (0,1,0)
16.36 5.4183 4.5 (0,1,1)
17.99 4.9304 33.4 (1,0,0)
20.54 4.3242 32.9 (1,0,1)
21.07 4.2160 85.1 (0,1,-1)
23.83 3.7342 19.7 (1,0,-1)
24.10 3.6920 100.0 (1,-1,0)
26.11 3.4132 9.8 (0,0,2)
26.34 3.3837 10.1 (0,1,2)
27.17 3.2820 11.0 (1,-1,-1)
27.35 3.2605 11.4 (0,2,1)
27.76 3.2141 35.0 (1,-1,1)
27.93 3.1946 21.1 (1,1,-1)
28.47 3.1354 15.5 (1,1,2)
29.45 3.0325 64.5 (1,0,2)
29.50 3.0284 22.1 (1,2,1)
30.83 2.9001 39.8 (1,2,0)
32.50 2.7551 2.4 (0,1,-2)
33.07 2.7092 3.6 (0,2,2)
33.34 2.6874 19.1 (0,2,-1)
33.79 2.6528 2.1 (1,2,2)
34.17 2.6242 2.8 (1,0,-2)
35.10 2.5566 6.7 (1,-2,0)
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Energy Properties

Formation Energy/atom
-1.10245
eV/atom
Energy/atom
-6.15270
eV/atom
Energy above Hull
0.4163
eV/atom
Uncorrected Energy
-6.0377
eV/atom
Volume/atom
16.58
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.5476
μB
Mag. Ordering
FiM
Mag. Sites
8
Magnetization/Volume
0.006670
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.714
Element Family
Metalloid-Nonmetal
Solute Fraction
0.286
Interstitial Fraction
0.143

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8953
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4438
J/mol·K
Ω Parameter
3.4208
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
57.153%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8426
smaller = more stable mixing
VEC
3.643
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.469
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6458
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1180869
Reference Citation

The crystal structure and related material properties of KMg(CO5)2 were obtained from the Materials Project database (MP-ID: mp-1180869, 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_KMg(CO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07417700
_cell_length_b   6.81529243
_cell_length_c   7.18042099
_cell_angle_alpha   74.17121917
_cell_angle_beta   78.76922943
_cell_angle_gamma   79.51811201
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMg(CO5)2
_chemical_formula_sum   'K1 Mg1 C2 O10'
_cell_volume   232.12987149
_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
  K  K0  1  0.00000000  0.00000000  0.00000000  1.0
  Mg  Mg1  1  0.50000000  0.50000000  0.50000000  1.0
  C  C2  1  0.62126300  0.78102600  0.70832900  1.0
  C  C3  1  0.37873700  0.21897400  0.29167100  1.0
  O  O4  1  0.40962300  0.30570900  0.79458000  1.0
  O  O5  1  0.59037700  0.69429100  0.20542000  1.0
  O  O6  1  0.70334000  0.67006100  0.58261000  1.0
  O  O7  1  0.29666000  0.32993900  0.41739000  1.0
  O  O8  1  0.80355100  0.56130800  0.19782000  1.0
  O  O9  1  0.19644900  0.43869200  0.80218000  1.0
  O  O10  1  0.76286200  0.90908000  0.72698700  1.0
  O  O11  1  0.23713800  0.09092000  0.27301300  1.0
  O  O12  1  0.60780100  0.23126400  0.17955000  1.0
  O  O13  1  0.39219900  0.76873600  0.82045000  1.0
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