Basic Information
Formula
Rb3MnH5
MP-ID
mp-643697
Elements
3
Sites
18
Density
2.7678
g/cm³
Volume
379.62
ų
Cell a
8.2370
Å
Cell b
8.2371
Å
Cell c
8.2374
Å
α Angle
122.43
°
β Angle
122.43
°
γ Angle
85.85
°
Space Group
I4/mcm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 14.69 | 6.0316 | 4.0 | (1,1,-1) |
| 21.63 | 4.1079 | 6.8 | (1,1,-2) |
| 21.63 | 4.1077 | 6.8 | (0,2,-1) |
| 21.63 | 4.1077 | 6.8 | (2,0,-1) |
| 21.64 | 4.1076 | 6.8 | (1,1,0) |
| 22.41 | 3.9667 | 2.1 | (1,-1,1) |
| 22.41 | 3.9667 | 2.1 | (1,-1,-1) |
| 26.18 | 3.4039 | 18.8 | (0,1,-2) |
| 26.18 | 3.4038 | 18.8 | (1,0,-2) |
| 26.18 | 3.4038 | 18.8 | (1,-2,1) |
| 26.18 | 3.4038 | 18.8 | (2,-1,-1) |
| 26.18 | 3.4037 | 18.8 | (1,-2,0) |
| 26.18 | 3.4037 | 18.8 | (2,-1,0) |
| 26.18 | 3.4037 | 37.7 | (1,0,1) |
| 26.90 | 3.3143 | 85.1 | (0,2,-2) |
| 26.90 | 3.3143 | 85.1 | (2,0,-2) |
| 26.90 | 3.3142 | 85.1 | (0,2,0) |
| 26.90 | 3.3141 | 85.1 | (2,0,0) |
| 29.62 | 3.0158 | 100.0 | (2,2,-2) |
| 31.91 | 2.8049 | 40.1 | (0,0,2) |
| 31.91 | 2.8049 | 40.1 | (2,-2,0) |
| 33.69 | 2.6605 | 10.8 | (1,2,-3) |
| 33.69 | 2.6605 | 10.8 | (2,1,-3) |
| 33.69 | 2.6604 | 10.8 | (0,3,-2) |
Energy Properties
Formation Energy/atom
-0.16384
eV/atom
Energy/atom
-3.39489
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.4419
eV/atom
Volume/atom
21.09
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
10.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.026340
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
H · 0.556
Element Family
Alkali-AlkEarth
Solute Fraction
0.444
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9369
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.7893
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
90.404%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6313
smaller = more stable mixing
VEC
1.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8528
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-643697
Reference Citation
The crystal structure and related material properties of Rb3MnH5 were obtained from the Materials Project database (MP-ID: mp-643697, 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_Rb3MnH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23701648
_cell_length_b 8.23708269
_cell_length_c 8.23739029
_cell_angle_alpha 122.42563495
_cell_angle_beta 122.42522649
_cell_angle_gamma 85.84948502
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3MnH5
_chemical_formula_sum 'Rb6 Mn2 H10'
_cell_volume 379.62171911
_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 0.25000001 0.24999986 -0.00000021 1.0
Rb Rb1 1 0.74999999 0.75000014 0.00000021 1.0
Rb Rb2 1 0.18211876 0.68211897 0.86423903 1.0
Rb Rb3 1 0.81788124 0.31788103 0.13576097 1.0
Rb Rb4 1 0.68211538 0.81788448 0.49999967 1.0
Rb Rb5 1 0.31788462 0.18211552 0.50000033 1.0
Mn Mn6 1 0.25002255 0.75000993 0.50005449 1.0
Mn Mn7 1 0.74997745 0.24999007 0.49994551 1.0
H H8 1 0.46372974 0.96373041 0.74960034 1.0
H H9 1 0.21412775 0.71412683 0.25037650 1.0
H H10 1 0.96375245 0.21413603 0.50000220 1.0
H H11 1 0.71413539 0.46375417 0.50000235 1.0
H H12 1 0.53627026 0.03626959 0.25039966 1.0
H H13 1 0.78587225 0.28587317 0.74962350 1.0
H H14 1 0.03624755 0.78586397 0.49999780 1.0
H H15 1 0.28586461 0.53624583 0.49999765 1.0
H H16 1 0.50000000 0.50000000 -0.00000000 1.0
H H17 1 0.00000000 -0.00000000 -0.00000000 1.0
