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Ni3Cl4

Traditional Materials TRA

MP-ID: mp-1096769 · Space group: C2/m (#12)

Basic Information

Formula
Ni3Cl4
MP-ID
mp-1096769
Elements
2
Sites
14
Density
4.3017
g/cm³
Volume
245.43
ų
Cell a
11.6490
Å
Cell b
11.6490
Å
Cell c
6.0917
Å
α Angle
86.28
°
β Angle
86.28
°
γ Angle
17.31
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
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)
2θd (Å)Ihkl
14.57 6.0785 11.2 (0,0,1)
15.42 5.7458 20.9 (2,2,0)
16.04 5.5250 7.5 (1,1,1)
16.94 5.2332 8.1 (1,1,-1)
20.56 4.3194 4.7 (2,2,1)
21.97 4.0452 4.1 (2,2,-1)
25.70 3.4659 4.7 (1,0,0)
26.68 3.3411 2.8 (3,3,1)
27.99 3.1880 3.8 (2,1,0)
28.34 3.1489 1.3 (3,3,-1)
29.80 2.9981 3.7 (1,0,-1)
29.91 2.9871 5.7 (1,1,2)
30.92 2.8917 2.2 (1,1,-2)
31.13 2.8729 1.9 (4,4,0)
31.33 2.8555 3.5 (2,1,1)
32.11 2.7877 1.7 (3,2,0)
35.97 2.4966 100.0 (3,2,-1)
36.51 2.4607 48.4 (3,3,2)
39.23 2.2964 1.2 (1,0,2)
39.63 2.2740 1.0 (1,0,-2)
39.76 2.2668 2.6 (4,3,1)
41.61 2.1704 2.2 (2,1,-2)
43.86 2.0642 2.0 (5,4,0)
44.99 2.0148 2.1 (3,2,-2)
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Energy Properties

Formation Energy/atom
-0.62151
eV/atom
Energy/atom
-4.15502
eV/atom
Energy above Hull
0.2670
eV/atom
Uncorrected Energy
-3.8042
eV/atom
Volume/atom
17.53
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
8.0000
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.032600
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.475
Family
Binary Alloy
Matrix Element
Cl · 0.571

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1096769
Reference Citation

The crystal structure and related material properties of Ni3Cl4 were obtained from the Materials Project database (MP-ID: mp-1096769, 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_Ni3Cl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.64900686
_cell_length_b   11.64900686
_cell_length_c   6.09164507
_cell_angle_alpha   86.28291031
_cell_angle_beta   86.28291031
_cell_angle_gamma   17.30983132
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3Cl4
_chemical_formula_sum   'Ni6 Cl8'
_cell_volume   245.42569882
_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  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni1  1  0.62508300  0.62508300  0.12554800  1.0
  Ni  Ni2  1  0.25230300  0.25230300  0.25196400  1.0
  Ni  Ni3  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni4  1  0.74769700  0.74769700  0.74803600  1.0
  Ni  Ni5  1  0.37491700  0.37491700  0.87445200  1.0
  Cl  Cl6  1  0.81241300  0.81241300  0.06308300  1.0
  Cl  Cl7  1  0.44090800  0.44090800  0.16545000  1.0
  Cl  Cl8  1  0.06140700  0.06140700  0.32065700  1.0
  Cl  Cl9  1  0.69285800  0.69285800  0.40894200  1.0
  Cl  Cl10  1  0.30714200  0.30714200  0.59105800  1.0
  Cl  Cl11  1  0.93859300  0.93859300  0.67934300  1.0
  Cl  Cl12  1  0.55909200  0.55909200  0.83455000  1.0
  Cl  Cl13  1  0.18758700  0.18758700  0.93691700  1.0
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