Basic Information
Formula
Cs3MnH5
MP-ID
mp-643706
Elements
3
Sites
18
Density
3.4865
g/cm³
Volume
436.93
ų
Cell a
8.6162
Å
Cell b
8.6162
Å
Cell c
8.6161
Å
α Angle
122.11
°
β Angle
122.11
°
γ Angle
86.38
°
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 |
|---|---|---|---|
| 14.10 | 6.2819 | 12.8 | (1,1,-1) |
| 15.02 | 5.8972 | 1.3 | (1,-1,0) |
| 15.02 | 5.8972 | 1.3 | (0,0,1) |
| 20.66 | 4.2996 | 14.4 | (1,1,0) |
| 20.66 | 4.2995 | 14.4 | (2,0,-1) |
| 20.66 | 4.2995 | 14.4 | (0,2,-1) |
| 20.66 | 4.2995 | 14.4 | (1,1,-2) |
| 24.90 | 3.5755 | 22.1 | (1,0,1) |
| 24.90 | 3.5755 | 22.1 | (2,-1,0) |
| 24.90 | 3.5755 | 22.1 | (0,1,1) |
| 24.90 | 3.5755 | 22.1 | (1,-2,0) |
| 24.90 | 3.5755 | 22.1 | (2,-1,-1) |
| 24.90 | 3.5755 | 22.1 | (1,-2,1) |
| 24.90 | 3.5755 | 44.1 | (1,0,-2) |
| 25.64 | 3.4742 | 82.7 | (2,0,0) |
| 25.64 | 3.4742 | 82.7 | (0,2,0) |
| 25.64 | 3.4742 | 82.7 | (2,0,-2) |
| 25.64 | 3.4742 | 82.7 | (0,2,-2) |
| 28.42 | 3.1410 | 100.0 | (2,2,-2) |
| 30.31 | 2.9486 | 38.0 | (2,-2,0) |
| 30.31 | 2.9486 | 38.0 | (0,0,2) |
| 32.14 | 2.7853 | 12.3 | (2,1,0) |
| 32.14 | 2.7853 | 12.3 | (1,2,0) |
| 32.14 | 2.7853 | 12.3 | (3,0,-1) |
Energy Properties
Formation Energy/atom
-0.16558
eV/atom
Energy/atom
-3.37245
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.1830
eV/atom
Volume/atom
24.27
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
FM
Mag. Sites
2
Magnetization/Volume
0.022890
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
H · 0.556
Element Family
N/A
Solute Fraction
0.444
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.503
Family
H-rich Multi-Component
Matrix Element
H · 0.556
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-643706
Reference Citation
The crystal structure and related material properties of Cs3MnH5 were obtained from the Materials Project database (MP-ID: mp-643706, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Cs3MnH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.61622807
_cell_length_b 8.61620837
_cell_length_c 8.61610567
_cell_angle_alpha 122.11045086
_cell_angle_beta 122.11048016
_cell_angle_gamma 86.38137067
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3MnH5
_chemical_formula_sum 'Cs6 Mn2 H10'
_cell_volume 436.92782219
_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
Cs Cs0 1 0.24999940 0.25000086 0.00000039 1.0
Cs Cs1 1 0.75000025 0.75000004 0.00000026 1.0
Cs Cs2 1 0.18145057 0.68145094 0.86290392 1.0
Cs Cs3 1 0.81854949 0.31854967 0.13709700 1.0
Cs Cs4 1 0.68144603 0.81855429 0.50000017 1.0
Cs Cs5 1 0.31855407 0.18144680 0.50000003 1.0
Mn Mn6 1 0.25001064 0.75000377 0.50000559 1.0
Mn Mn7 1 0.74998867 0.24998872 0.49998737 1.0
H H8 1 0.45480188 0.95479968 0.74015892 1.0
H H9 1 0.21464340 0.71464122 0.25985260 1.0
H H10 1 0.95479349 0.21464459 0.50000025 1.0
H H11 1 0.71464411 0.45479897 0.50000000 1.0
H H12 1 0.54520804 0.04520479 0.25984889 1.0
H H13 1 0.78535925 0.28535677 0.74015503 1.0
H H14 1 0.04519688 0.78535277 0.49999421 1.0
H H15 1 0.28535218 0.54520607 0.49999443 1.0
H H16 1 0.49999954 0.49999996 -0.00000038 1.0
H H17 1 0.00000011 0.00000010 0.00000029 1.0
