P2H12N7Cl
High-Entropy Materials HEAMP-ID: mp-850829 · Space group: P-1 (#2)
Basic Information
Formula
P2H12N7Cl
MP-ID
mp-850829
Elements
4
Sites
44
Density
1.5481
g/cm³
Volume
445.24
ų
Cell a
5.9261
Å
Cell b
7.4748
Å
Cell c
11.0457
Å
α Angle
109.75
°
β Angle
103.45
°
γ Angle
91.17
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 8.80 | 10.0536 | 17.2 | (0,0,1) |
| 12.62 | 7.0161 | 9.8 | (0,1,-1) |
| 12.66 | 6.9939 | 43.9 | (0,1,0) |
| 15.47 | 5.7296 | 1.8 | (1,0,0) |
| 15.73 | 5.6329 | 20.2 | (1,0,-1) |
| 17.64 | 5.0268 | 4.4 | (0,0,2) |
| 17.73 | 5.0017 | 8.8 | (0,1,-2) |
| 17.82 | 4.9776 | 1.5 | (0,1,1) |
| 18.93 | 4.6879 | 1.7 | (1,-1,0) |
| 19.31 | 4.5961 | 25.8 | (1,1,-1) |
| 19.69 | 4.5086 | 2.1 | (1,0,1) |
| 20.32 | 4.3703 | 20.2 | (1,0,-2) |
| 20.68 | 4.2949 | 5.2 | (1,-1,1) |
| 21.08 | 4.2142 | 57.8 | (1,1,0) |
| 21.13 | 4.2040 | 100.0 | (1,-1,-1) |
| 21.43 | 4.1466 | 33.1 | (1,1,-2) |
| 25.10 | 3.5485 | 1.3 | (0,1,-3) |
| 25.20 | 3.5341 | 3.0 | (0,1,2) |
| 25.39 | 3.5080 | 1.1 | (0,2,-2) |
| 25.47 | 3.4969 | 2.3 | (0,2,0) |
| 25.62 | 3.4771 | 14.3 | (1,-1,2) |
| 25.99 | 3.4287 | 5.5 | (1,1,1) |
| 26.36 | 3.3817 | 3.6 | (1,-1,-2) |
| 26.56 | 3.3565 | 2.7 | (1,1,-3) |
Energy Properties
Formation Energy/atom
2.74651
eV/atom
Energy/atom
-2.33482
eV/atom
Energy above Hull
3.3096
eV/atom
Uncorrected Energy
-2.3069
eV/atom
Volume/atom
10.12
ų
c/a Ratio
-
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0016
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
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
0.409
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0535
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7586
J/mol·K
Ω Parameter
0.8681
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
60.042%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4127
smaller = more stable mixing
VEC
2.818
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.650
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7599
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-850829
Reference Citation
The crystal structure and related material properties of P2H12N7Cl were obtained from the Materials Project database (MP-ID: mp-850829, 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
BibTeX
@article{Horton2025,
author = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
title = {Accelerated data-driven materials science with the Materials Project},
journal = {Nature Materials},
year = {2025},
volume = {24},
number = {10},
pages = {1522--1532},
month = {oct},
doi = {10.1038/s41563-025-02272-0},
issn = {1476-4660},
url = {https://doi.org/10.1038/s41563-025-02272-0},
abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}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_P2H12N7Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92605400
_cell_length_b 7.47476614
_cell_length_c 11.04569697
_cell_angle_alpha 109.74741308
_cell_angle_beta 103.45261388
_cell_angle_gamma 91.17327566
_symmetry_Int_Tables_number 1
_chemical_formula_structural P2H12N7Cl
_chemical_formula_sum 'P4 H24 N14 Cl2'
_cell_volume 445.23850612
_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
P P0 1 0.23274900 0.16882500 0.56992800 1.0
P P1 1 0.40073100 0.04089700 0.80629700 1.0
P P2 1 0.59926900 0.95910300 0.19370300 1.0
P P3 1 0.76725100 0.83117500 0.43007200 1.0
H H4 1 0.21479000 0.72093200 0.96877400 1.0
H H5 1 0.18763300 0.72077600 0.85597800 1.0
H H6 1 0.18252400 0.26282300 0.82730600 1.0
H H7 1 0.15404100 0.66812100 0.49727100 1.0
H H8 1 0.09717200 0.01231300 0.36742600 1.0
H H9 1 0.25095400 0.82035100 0.59927200 1.0
H H10 1 0.19516300 0.45051000 0.34597800 1.0
H H11 1 0.47527300 0.28283800 0.84564300 1.0
H H12 1 0.21331900 0.07367000 0.17149400 1.0
H H13 1 0.38483500 0.53667100 0.40508200 1.0
H H14 1 0.50843600 0.79460300 0.68575000 1.0
H H15 1 0.23597400 0.15652000 0.03616700 1.0
H H16 1 0.76402600 0.84348000 0.96383300 1.0
H H17 1 0.49156400 0.20539700 0.31425000 1.0
H H18 1 0.61516500 0.46332900 0.59491800 1.0
H H19 1 0.78668100 0.92633000 0.82850600 1.0
H H20 1 0.52472700 0.71716200 0.15435700 1.0
H H21 1 0.80483700 0.54949000 0.65402200 1.0
H H22 1 0.74904600 0.17964900 0.40072800 1.0
H H23 1 0.90282800 0.98768700 0.63257400 1.0
H H24 1 0.84595900 0.33187900 0.50272900 1.0
H H25 1 0.81747600 0.73717700 0.17269400 1.0
H H26 1 0.81236700 0.27922400 0.14402200 1.0
H H27 1 0.78521000 0.27906800 0.03122600 1.0
N N28 1 0.21687800 0.82827600 0.87371300 1.0
N N29 1 0.05093200 0.84002000 0.44964300 1.0
N N30 1 0.34736200 0.19602600 0.84050300 1.0
N N31 1 0.33405500 0.87413100 0.64040800 1.0
N N32 1 0.24647400 0.44136600 0.41736500 1.0
N N33 1 0.36686900 0.20950000 0.65410800 1.0
N N34 1 0.31777100 0.06733500 0.12795900 1.0
N N35 1 0.68222900 0.93266500 0.87204100 1.0
N N36 1 0.63313100 0.79050000 0.34589200 1.0
N N37 1 0.75352600 0.55863400 0.58263500 1.0
N N38 1 0.66594500 0.12586900 0.35959200 1.0
N N39 1 0.65263800 0.80397400 0.15949700 1.0
N N40 1 0.94906800 0.15998000 0.55035700 1.0
N N41 1 0.78312200 0.17172400 0.12628700 1.0
Cl Cl42 1 0.12907200 0.48585800 0.17742400 1.0
Cl Cl43 1 0.87092800 0.51414200 0.82257600 1.0
