Ni5Cl6

Traditional Materials TRA

MP-ID: mp-1094110 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ni5Cl6

MP-ID

mp-1094110

Elements

Sites

Density

4.4924

g/cm³

Volume

187.10

Å³

Cell a

6.0362

Cell b

6.0362

Cell c

6.2165

α Angle

79.30

β Angle

79.30

γ Angle

117.73

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
15.27	5.8016	8.8	(0,0,1)
17.16	5.1667	8.6	(1,-1,0)
17.48	5.0745	12.8	(1,0,0)
19.30	4.5987	8.9	(1,0,1)
23.05	3.8584	10.0	(1,-1,1)
26.71	3.3370	2.7	(1,0,-1)
28.94	3.0851	5.9	(1,1,1)
30.70	2.9126	4.6	(1,1,0)
30.82	2.9008	3.8	(0,0,2)
31.27	2.8606	7.5	(2,-1,1)
34.94	2.5677	52.7	(1,1,2)
35.38	2.5373	1.9	(2,0,0)
35.49	2.5294	1.2	(1,-1,2)
36.47	2.4639	100.0	(2,-1,-1)
38.13	2.3600	1.5	(2,-2,1)
39.18	2.2994	1.6	(2,0,2)
39.28	2.2937	2.1	(2,-1,2)
40.36	2.2350	1.9	(1,0,-2)
43.16	2.0963	1.5	(2,0,-1)
46.63	1.9477	1.7	(3,-2,0)
46.84	1.9394	2.6	(2,1,2)
47.02	1.9327	1.0	(3,-1,0)
47.70	1.9065	2.2	(2,-1,-2)
49.52	1.8406	3.2	(2,0,3)

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Energy Properties

Formation Energy/atom

-0.51642

eV/atom

Energy/atom

-4.15205

eV/atom

Energy above Hull

0.3317

eV/atom

Uncorrected Energy

-3.8171

eV/atom

Volume/atom

17.01

Å³

c/a Ratio

1.0299

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.032070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.545

Element Family

N/A

Solute Fraction

0.455

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.442

Family

Binary Alloy

Matrix Element

Cl · 0.545

Related Tasks

Related computation task IDs (2)

aaadvfxn aaaeacff

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1094110

Reference Citation

The crystal structure and related material properties of Ni5Cl6 were obtained from the Materials Project database (MP-ID: mp-1094110, 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_Ni5Cl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03615461
_cell_length_b   6.03615461
_cell_length_c   6.21654420
_cell_angle_alpha   79.29541599
_cell_angle_beta   79.29541599
_cell_angle_gamma   117.73110338
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni5Cl6
_chemical_formula_sum   'Ni5 Cl6'
_cell_volume   187.10169967
_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
  Ni  Ni0  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni1  1  0.66691800  0.33308200  0.00000000  1.0
  Ni  Ni2  1  0.82835000  0.17165000  0.50000000  1.0
  Ni  Ni3  1  0.17165000  0.82835000  0.50000000  1.0
  Ni  Ni4  1  0.33308200  0.66691800  0.00000000  1.0
  Cl  Cl5  1  0.38494900  0.03692300  0.74276300  1.0
  Cl  Cl6  1  0.74044500  0.74044500  0.78397500  1.0
  Cl  Cl7  1  0.03692300  0.38494900  0.74276300  1.0
  Cl  Cl8  1  0.61505100  0.96307700  0.25723700  1.0
  Cl  Cl9  1  0.25955500  0.25955500  0.21602500  1.0
  Cl  Cl10  1  0.96307700  0.61505100  0.25723700  1.0

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