Ni

传统材料 TRA

MP-ID: mp-1094136 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

MP-ID

mp-1094136

Elements

Sites

Density

2.7387

g/cm³

Volume

142.35

Å³

Cell a

4.0761

Cell b

2.3631

Cell c

14.7788

α Angle

90.11

β Angle

89.46

γ Angle

89.91

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 8)

2θ	d (Å)	I	hkl
5.98	14.7781	100.0	(0,0,1)
11.98	7.3891	10.0	(0,0,2)
30.24	2.9556	1.7	(0,0,5)
36.48	2.4630	1.8	(0,0,6)
42.84	2.1112	1.2	(0,0,7)
44.28	2.0458	1.1	(1,1,0)
44.34	2.0429	1.1	(1,-1,0)
44.45	2.0380	1.1	(2,0,0)

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Energy Properties

Formation Energy/atom

0.73985

eV/atom

Energy/atom

-11.24187

eV/atom

Energy above Hull

0.7399

eV/atom

Uncorrected Energy

-5.0403

eV/atom

Volume/atom

35.59

Å³

c/a Ratio

3.6257

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.1186

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.021910

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 1.000

Element Family

N/A

Solute Fraction

0.000

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.583

Family

Pure Metal

Matrix Element

Ni · 1.000

Related Tasks

Related computation task IDs (6)

aaadjwrd aaadnzet aaadwokq aaadynuv aaaetdvj aaafczry

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1094136

Reference Citation

The crystal structure and related material properties of Ni were obtained from the Materials Project database (MP-ID: mp-1094136, 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_Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.07614000
_cell_length_b   2.36308782
_cell_length_c   14.77880404
_cell_angle_alpha   90.11206832
_cell_angle_beta   89.46460696
_cell_angle_gamma   89.90911389
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni
_chemical_formula_sum   Ni4
_cell_volume   142.34686073
_cell_formula_units_Z   4
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  0.91423183  0.23335999  0.42521015  1.0
  Ni  Ni1  1  0.91528087  0.23342784  0.57623463  1.0
  Ni  Ni2  1  0.41574431  0.73323643  0.57485526  1.0
  Ni  Ni3  1  0.41474300  0.73330874  0.42369996  1.0

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