Basic Information
Formula
SrH2O3
MP-ID
mp-642654
Elements
3
Sites
12
Density
3.1324
g/cm³
Volume
145.92
ų
Cell a
3.7927
Å
Cell b
5.8513
Å
Cell c
6.5755
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmc2_1
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
No
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 |
|---|---|---|---|
| 15.14 | 5.8513 | 65.4 | (0,1,0) |
| 20.32 | 4.3712 | 100.0 | (0,1,1) |
| 23.46 | 3.7927 | 49.5 | (1,0,0) |
| 27.12 | 3.2877 | 59.0 | (0,0,2) |
| 28.04 | 3.1826 | 32.7 | (1,1,0) |
| 31.21 | 2.8663 | 7.8 | (0,1,2) |
| 31.22 | 2.8647 | 54.7 | (1,1,1) |
| 33.53 | 2.6730 | 51.0 | (0,2,1) |
| 36.16 | 2.4843 | 52.0 | (1,0,2) |
| 38.88 | 2.3165 | 15.3 | (1,2,0) |
| 39.40 | 2.2867 | 69.8 | (1,1,2) |
| 41.31 | 2.1856 | 2.6 | (0,2,2) |
| 41.32 | 2.1849 | 98.0 | (1,2,1) |
| 44.12 | 2.0525 | 28.9 | (0,1,3) |
| 46.56 | 1.9504 | 6.8 | (0,3,0) |
| 47.97 | 1.8964 | 24.2 | (2,0,0) |
| 48.05 | 1.8937 | 2.6 | (1,2,2) |
| 48.70 | 1.8699 | 10.8 | (0,3,1) |
| 50.56 | 1.8052 | 23.4 | (1,1,3) |
| 50.60 | 1.8040 | 7.0 | (2,1,0) |
| 52.14 | 1.7542 | 13.2 | (0,2,3) |
| 52.61 | 1.7397 | 17.8 | (2,1,1) |
| 52.78 | 1.7345 | 10.7 | (1,3,0) |
| 54.72 | 1.6775 | 14.0 | (0,3,2) |
Energy Properties
Formation Energy/atom
-1.47840
eV/atom
Energy/atom
-5.36618
eV/atom
Energy above Hull
0.3104
eV/atom
Uncorrected Energy
-5.0227
eV/atom
Volume/atom
12.16
ų
c/a Ratio
1.7337
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.9999
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.027410
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
83.007%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9272
smaller = more stable mixing
VEC
2.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-642654
Reference Citation
The crystal structure and related material properties of SrH2O3 were obtained from the Materials Project database (MP-ID: mp-642654, 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_SrH2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79273400
_cell_length_b 5.85127400
_cell_length_c 6.57545400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrH2O3
_chemical_formula_sum 'Sr2 H4 O6'
_cell_volume 145.92461773
_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
Sr Sr0 1 0.50000000 0.64135300 0.74596500 1.0
Sr Sr1 1 0.50000000 0.35864700 0.24596500 1.0
H H2 1 0.71173400 0.11826600 0.82940400 1.0
H H3 1 0.28826600 0.11826600 0.82940400 1.0
H H4 1 0.28826600 0.88173400 0.32940400 1.0
H H5 1 0.71173400 0.88173400 0.32940400 1.0
O O6 1 0.50000000 0.21589900 0.86948600 1.0
O O7 1 0.50000000 0.78410100 0.36948600 1.0
O O8 1 0.00000000 0.93002500 0.76368700 1.0
O O9 1 0.00000000 0.06997500 0.26368700 1.0
O O10 1 0.00000000 0.43625000 0.52570700 1.0
O O11 1 0.00000000 0.56375000 0.02570700 1.0
