CuSnH12(NO3)2

High-Entropy Materials HEA

MP-ID: mp-939487 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

CuSnH12(NO3)2

MP-ID

mp-939487

Elements

Sites

Density

2.8986

g/cm³

Volume

182.38

Å³

Cell a

5.7529

Cell b

6.7227

Cell c

4.9642

α Angle

92.28

β Angle

92.95

γ Angle

107.67

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.85	6.3948	100.0	(0,1,0)
16.21	5.4694	7.3	(1,0,0)
17.82	4.9767	3.9	(1,-1,0)
17.92	4.9493	65.3	(0,0,1)
22.06	4.0291	38.8	(0,1,-1)
23.36	3.8082	25.5	(0,1,1)
23.42	3.7980	3.1	(1,0,-1)
24.44	3.6420	1.0	(1,1,0)
25.06	3.5538	1.7	(1,0,1)
25.18	3.5366	2.4	(1,-1,-1)
27.90	3.1974	1.9	(0,2,0)
29.30	3.0484	1.7	(1,1,-1)
31.39	2.8495	32.8	(2,-1,0)
31.61	2.8305	2.3	(1,1,1)
32.44	2.7599	12.4	(0,2,-1)
32.75	2.7347	10.9	(2,0,0)
34.26	2.6172	9.5	(0,2,1)
35.67	2.5173	5.7	(2,-1,-1)
36.10	2.4883	11.2	(2,-2,0)
36.30	2.4746	5.5	(0,0,2)
36.46	2.4642	6.8	(2,0,-1)
36.64	2.4525	1.1	(1,2,0)
37.08	2.4242	14.3	(2,-1,1)
38.23	2.3544	1.9	(0,1,-2)

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Energy Properties

Formation Energy/atom

-0.28154

eV/atom

Energy/atom

-4.60950

eV/atom

Energy above Hull

0.8060

eV/atom

Uncorrected Energy

-4.4221

eV/atom

Volume/atom

8.29

Å³

c/a Ratio

0.8629

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7232

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003970

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.545

Element Family

Alkali-AlkEarth

Solute Fraction

0.455

Interstitial Fraction

0.091

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1840

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8435

J/mol·K

Ω Parameter

0.7838

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

68.953%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5815

smaller = more stable mixing

VEC

2.773

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.419

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7356

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacblud

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-939487

Reference Citation

The crystal structure and related material properties of CuSnH12(NO3)2 were obtained from the Materials Project database (MP-ID: mp-939487, 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…

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Raw CIF Data

# generated using pymatgen
data_CuSnH12(NO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75287800
_cell_length_b   6.72265903
_cell_length_c   4.96423236
_cell_angle_alpha   92.27849534
_cell_angle_beta   92.94731211
_cell_angle_gamma   107.66580515
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSnH12(NO3)2
_chemical_formula_sum   'Cu1 Sn1 H12 N2 O6'
_cell_volume   182.38476049
_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
  Cu  Cu0  1  0.50000000  0.00000000  0.00000000  1.0
  Sn  Sn1  1  0.00000000  0.00000000  0.00000000  1.0
  H  H2  1  0.75094100  0.38904200  0.98147300  1.0
  H  H3  1  0.24905900  0.61095800  0.01852700  1.0
  H  H4  1  0.87213900  0.77304300  0.33350200  1.0
  H  H5  1  0.12786100  0.22695700  0.66649800  1.0
  H  H6  1  0.94567500  0.58981500  0.70291600  1.0
  H  H7  1  0.05432500  0.41018500  0.29708400  1.0
  H  H8  1  0.65039900  0.15483000  0.45100500  1.0
  H  H9  1  0.34960100  0.84517000  0.54899500  1.0
  H  H10  1  0.62416000  0.42354600  0.29468900  1.0
  H  H11  1  0.37584000  0.57645400  0.70531100  1.0
  H  H12  1  0.41302000  0.26515200  0.33403800  1.0
  H  H13  1  0.58698000  0.73484800  0.66596200  1.0
  N  N14  1  0.44542400  0.76144200  0.69774700  1.0
  N  N15  1  0.55457600  0.23855800  0.30225300  1.0
  O  O16  1  0.71854200  0.20783900  0.89389700  1.0
  O  O17  1  0.28145800  0.79216100  0.10610300  1.0
  O  O18  1  0.14833700  0.28245400  0.84003800  1.0
  O  O19  1  0.85166300  0.71754600  0.15996200  1.0
  O  O20  1  0.88627800  0.76581800  0.67108300  1.0
  O  O21  1  0.11372200  0.23418200  0.32891700  1.0

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