Rb4Cr3MoN8
高熵材料 HEAMP-ID: mp-3293533 · Space group: P2_12_12 (#18)
Basic Information
Formula
Rb4Cr3MoN8
MP-ID
mp-3293533
Elements
4
Sites
32
Density
4.1538
g/cm³
Volume
564.35
ų
Cell a
5.8391
Å
Cell b
8.2686
Å
Cell c
11.6889
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_12_12
Point Group
222
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 20.11 | 4.4162 | 1.1 | (1,1,1) |
| 22.82 | 3.8977 | 1.0 | (0,2,1) |
| 27.52 | 3.2410 | 1.3 | (1,0,3) |
| 29.60 | 3.0175 | 1.2 | (1,1,3) |
| 30.59 | 2.9222 | 24.9 | (0,0,4) |
| 30.59 | 2.9221 | 100.0 | (1,2,2) |
| 30.62 | 2.9196 | 25.4 | (2,0,0) |
| 36.03 | 2.4929 | 1.1 | (0,3,2) |
| 36.03 | 2.4925 | 1.1 | (1,3,0) |
| 36.04 | 2.4918 | 2.1 | (1,1,4) |
| 36.06 | 2.4905 | 2.2 | (2,1,2) |
| 43.79 | 2.0672 | 6.1 | (0,4,0) |
| 43.83 | 2.0654 | 12.3 | (2,0,4) |
| 54.36 | 1.6876 | 8.7 | (0,4,4) |
| 54.38 | 1.6871 | 17.5 | (1,2,6) |
| 54.38 | 1.6871 | 8.8 | (2,4,0) |
| 54.42 | 1.6861 | 18.1 | (3,2,2) |
| 63.69 | 1.4611 | 3.4 | (0,0,8) |
| 63.69 | 1.4611 | 13.7 | (2,4,4) |
| 63.76 | 1.4598 | 3.6 | (4,0,0) |
| 72.27 | 1.3073 | 7.0 | (1,6,2) |
| 72.32 | 1.3066 | 3.5 | (2,0,8) |
| 72.33 | 1.3064 | 7.2 | (3,2,6) |
| 72.36 | 1.3059 | 3.7 | (4,0,4) |
Energy Properties
Formation Energy/atom
-0.58465
eV/atom
Energy/atom
-13.08749
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.0875
eV/atom
Volume/atom
17.64
ų
c/a Ratio
2.0018
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
7.9999
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.014180
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1803
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.8131
J/mol·K
Ω Parameter
0.1569
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
50.700%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9396
smaller = more stable mixing
VEC
4.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-43.750
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8514
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293533
Reference Citation
The crystal structure and related material properties of Rb4Cr3MoN8 were obtained from the Materials Project database (MP-ID: mp-3293533, 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_Rb4Cr3MoN8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83912811
_cell_length_b 8.26858880
_cell_length_c 11.68884829
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb4Cr3MoN8
_chemical_formula_sum 'Rb8 Cr6 Mo2 N16'
_cell_volume 564.35336667
_cell_formula_units_Z 2
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
Rb Rb0 1 0.75000000 0.10856823 0.00000000 1.0
Rb Rb1 1 0.25000000 0.89143177 0.50000000 1.0
Rb Rb2 1 0.25000000 0.86983491 0.00000000 1.0
Rb Rb3 1 0.75000000 0.13016509 0.50000000 1.0
Rb Rb4 1 0.74016458 0.37004388 0.23860138 1.0
Rb Rb5 1 0.24016458 0.62995612 0.26139862 1.0
Rb Rb6 1 0.25983542 0.62995612 0.73860138 1.0
Rb Rb7 1 0.75983542 0.37004388 0.76139862 1.0
Cr Cr8 1 0.75000000 0.63998982 0.00000000 1.0
Cr Cr9 1 0.25000000 0.36001018 0.50000000 1.0
Cr Cr10 1 0.24314571 0.11893784 0.25328706 1.0
Cr Cr11 1 0.74314571 0.88106216 0.24671294 1.0
Cr Cr12 1 0.75685429 0.88106216 0.75328706 1.0
Cr Cr13 1 0.25685429 0.11893784 0.74671294 1.0
Mo Mo14 1 0.25000000 0.37837979 0.00000000 1.0
Mo Mo15 1 0.75000000 0.62162021 0.50000000 1.0
N N16 1 0.98613678 0.00720113 0.25029457 1.0
N N17 1 0.48613678 0.99279887 0.24970543 1.0
N N18 1 0.01386322 0.99279887 0.75029457 1.0
N N19 1 0.51386322 0.00720113 0.74970543 1.0
N N20 1 0.25057235 0.23850618 0.37820152 1.0
N N21 1 0.75057235 0.76149382 0.12179848 1.0
N N22 1 0.74942765 0.76149382 0.87820152 1.0
N N23 1 0.24942765 0.23850618 0.62179848 1.0
N N24 1 0.74892330 0.74886976 0.62924104 1.0
N N25 1 0.24892330 0.25113024 0.87075896 1.0
N N26 1 0.25107670 0.25113024 0.12924104 1.0
N N27 1 0.75107670 0.74886976 0.37075896 1.0
N N28 1 0.49415855 0.48930348 0.49980215 1.0
N N29 1 0.99415855 0.51069652 0.00019785 1.0
N N30 1 0.50584145 0.51069652 0.99980215 1.0
N N31 1 0.00584145 0.48930348 0.50019785 1.0
