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NiCl

Traditional Materials TRA

MP-ID: mp-1186339 · Space group: P6_3mc (#186)

Basic Information

Formula
NiCl
MP-ID
mp-1186339
Elements
2
Sites
4
Density
4.4174
g/cm³
Volume
70.78
ų
Cell a
3.6189
Å
Cell b
3.6189
Å
Cell c
6.2406
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
28.48 3.1341 44.8 (1,-1,0,0)
28.48 3.1341 89.6 (1,0,-1,0)
28.61 3.1203 77.5 (0,0,0,2)
31.95 2.8007 50.0 (1,-1,0,1)
31.95 2.8007 100.0 (1,0,-1,1)
40.81 2.2113 42.5 (1,0,-1,2)
50.43 1.8095 64.8 (2,-1,-1,0)
50.43 1.8095 32.4 (1,1,-2,0)
52.82 1.7332 39.9 (1,-1,0,3)
52.82 1.7332 79.9 (1,0,-1,3)
58.94 1.5670 4.9 (2,-2,0,0)
58.94 1.5670 9.7 (2,0,-2,0)
59.01 1.5653 35.1 (2,-1,-1,2)
59.01 1.5653 17.5 (1,1,-2,2)
59.22 1.5602 2.8 (0,0,0,4)
60.96 1.5199 7.1 (2,-2,0,1)
60.96 1.5199 14.2 (2,0,-2,1)
66.80 1.4004 2.9 (2,-2,0,2)
66.80 1.4004 5.8 (2,0,-2,2)
67.00 1.3967 2.8 (1,0,-1,4)
76.04 1.2516 12.4 (2,-2,0,3)
76.04 1.2516 24.9 (2,0,-2,3)
81.20 1.1846 3.6 (3,-2,-1,0)
81.20 1.1846 3.6 (3,-1,-2,0)
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Energy Properties

Formation Energy/atom
-0.36155
eV/atom
Energy/atom
-4.17588
eV/atom
Energy above Hull
0.4159
eV/atom
Uncorrected Energy
-3.8689
eV/atom
Volume/atom
17.70
ų
c/a Ratio
1.7244

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.9956
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.028190
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.509
Family
Ni-based Alloy
Matrix Element
Ni · 0.500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1186339
Reference Citation

The crystal structure and related material properties of NiCl were obtained from the Materials Project database (MP-ID: mp-1186339, 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
Raw CIF Data
# generated using pymatgen
data_NiCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61891893
_cell_length_b   3.61891893
_cell_length_c   6.24063900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001706
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiCl
_chemical_formula_sum   'Ni2 Cl2'
_cell_volume   70.78110319
_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
  Ni  Ni0  1  0.66666700  0.33333300  0.86611500  1.0
  Ni  Ni1  1  0.33333300  0.66666700  0.36611500  1.0
  Cl  Cl2  1  0.66666700  0.33333300  0.50888600  1.0
  Cl  Cl3  1  0.33333300  0.66666700  0.00888600  1.0
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