Ce7Ni3

传统材料 TRA

MP-ID: mp-1106354 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Ce7Ni3

MP-ID

mp-1106354

Elements

Sites

Density

8.2637

g/cm³

Volume

464.94

Å³

Cell a

5.9881

Cell b

9.4626

Cell c

9.4626

α Angle

119.87

β Angle

90.00

γ Angle

90.00

Space Group

P6_3mc

Point Group

6mm

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 24)

2θ	d (Å)	I	hkl
10.78	8.2054	3.0	(0,1,-1,0)
10.80	8.1896	1.5	(0,1,-1,-1)
18.34	4.8370	1.9	(1,1,-2,0)
18.72	4.7405	1.2	(0,1,-1,1)
18.76	4.7313	2.4	(0,1,-1,-2)
26.33	3.3845	8.3	(1,2,-3,0)
26.37	3.3801	4.1	(1,2,-3,-2)
28.77	3.1031	15.8	(0,2,-2,1)
28.81	3.0988	15.8	(0,3,-3,-1)
28.84	3.0962	15.8	(0,3,-3,-2)
29.84	2.9940	4.2	(2,0,-2,0)
31.82	2.8126	78.9	(2,1,-3,0)
31.82	2.8120	39.5	(2,1,-3,-1)
32.50	2.7551	90.2	(1,2,-3,1)
32.53	2.7521	90.4	(1,3,-4,-1)
32.56	2.7503	89.7	(1,3,-4,-2)
32.74	2.7351	25.9	(0,3,-3,0)
32.81	2.7299	12.8	(0,3,-3,-3)
35.46	2.5314	7.2	(2,1,-3,1)
35.48	2.5300	14.6	(2,2,-4,-1)
36.10	2.4879	100.0	(1,0,-1,3)
36.16	2.4839	50.1	(1,3,-4,-3)
37.18	2.4185	88.5	(2,2,-4,0)
37.20	2.4169	44.1	(2,2,-4,-2)

Get direct link

Energy Properties

Formation Energy/atom

-0.16801

eV/atom

Energy/atom

-6.05792

eV/atom

Energy above Hull

0.0195

eV/atom

Uncorrected Energy

-6.0579

eV/atom

Volume/atom

23.25

Å³

c/a Ratio

1.5803

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.3494

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.700

Element Family

N/A

Solute Fraction

0.300

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.710

Family

Binary Alloy

Matrix Element

Ce · 0.700

Related Tasks

Related computation task IDs (1)

aaadzinr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1106354

Reference Citation

The crystal structure and related material properties of Ce7Ni3 were obtained from the Materials Project database (MP-ID: mp-1106354, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ce7Ni3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98805500
_cell_length_b   9.46263248
_cell_length_c   9.46263248
_cell_angle_alpha   119.87207075
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce7Ni3
_chemical_formula_sum   'Ce14 Ni6'
_cell_volume   464.94198451
_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
  Ce  Ce0  1  0.41631200  0.33327200  0.66672800  1.0
  Ce  Ce1  1  0.91631200  0.66672800  0.33327200  1.0
  Ce  Ce2  1  0.24301800  0.12907800  0.87092200  1.0
  Ce  Ce3  1  0.24402000  0.74150000  0.87040700  1.0
  Ce  Ce4  1  0.24402000  0.12959300  0.25850000  1.0
  Ce  Ce5  1  0.74301800  0.87092200  0.12907800  1.0
  Ce  Ce6  1  0.74402000  0.25850000  0.12959300  1.0
  Ce  Ce7  1  0.74402000  0.87040700  0.74150000  1.0
  Ce  Ce8  1  0.47157500  0.54095700  0.45904300  1.0
  Ce  Ce9  1  0.47176100  0.91787100  0.45878600  1.0
  Ce  Ce10  1  0.47176100  0.54121400  0.08212900  1.0
  Ce  Ce11  1  0.97157500  0.45904300  0.54095700  1.0
  Ce  Ce12  1  0.97176100  0.08212900  0.54121400  1.0
  Ce  Ce13  1  0.97176100  0.45878600  0.91787100  1.0
  Ni  Ni14  1  0.19890200  0.81241300  0.18758700  1.0
  Ni  Ni15  1  0.19881500  0.37516500  0.18739200  1.0
  Ni  Ni16  1  0.19881500  0.81260800  0.62483500  1.0
  Ni  Ni17  1  0.69890200  0.18758700  0.81241300  1.0
  Ni  Ni18  1  0.69881500  0.62483500  0.81260800  1.0
  Ni  Ni19  1  0.69881500  0.18739200  0.37516500  1.0

Get direct link