Cs3Ni

传统材料 TRA

MP-ID: mp-985605 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Cs3Ni

MP-ID

mp-985605

Elements

Sites

Density

3.0275

g/cm³

Volume

250.88

Å³

Cell a

7.5756

Cell b

7.5756

Cell c

7.5756

α Angle

129.72

β Angle

129.72

γ Angle

73.85

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
14.63	6.0562	1.6	(1,1,-1)
15.59	5.6837	5.6	(1,0,0)
19.50	4.5511	1.7	(0,0,1)
24.47	3.6383	100.0	(1,1,0)
26.05	3.4202	1.7	(2,1,-1)
27.72	3.2181	36.4	(1,-1,1)
29.50	3.0281	15.5	(2,2,-2)
31.48	2.8418	1.0	(2,0,0)
31.96	2.8004	2.0	(1,0,1)
38.41	2.3438	1.2	(2,1,0)
39.61	2.2756	13.7	(0,0,2)
40.92	2.2053	25.0	(3,1,-1)
47.10	1.9293	33.1	(2,0,1)
49.39	1.8453	14.4	(3,3,-2)
50.15	1.8192	13.7	(2,2,0)
57.25	1.6091	4.6	(2,-2,2)
61.22	1.5140	1.9	(4,4,-4)
63.18	1.4716	6.8	(1,1,2)
64.78	1.4392	6.3	(1,-1,3)
65.08	1.4333	12.5	(4,2,-1)
65.71	1.4209	6.1	(4,0,0)
68.49	1.3700	5.4	(5,3,-3)
72.75	1.2999	9.0	(3,1,1)
75.41	1.2605	4.1	(4,4,-2)

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Energy Properties

Formation Energy/atom

0.70098

eV/atom

Energy/atom

-21.12579

eV/atom

Energy above Hull

0.7010

eV/atom

Uncorrected Energy

-1.4156

eV/atom

Volume/atom

62.72

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4892

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001950

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cs · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.521

Family

Binary Alloy

Matrix Element

Cs · 0.750

Related Tasks

Related computation task IDs (5)

aaadcfmp aaadoezm aaadvwag aaaeqejh aaafbbeq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-985605

Reference Citation

The crystal structure and related material properties of Cs3Ni were obtained from the Materials Project database (MP-ID: mp-985605, 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_Cs3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.57562757
_cell_length_b   7.57562757
_cell_length_c   7.57562757
_cell_angle_alpha   129.72369965
_cell_angle_beta   129.72369965
_cell_angle_gamma   73.84886401
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs3Ni
_chemical_formula_sum   'Cs3 Ni1'
_cell_volume   250.88183096
_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
  Cs  Cs0  1  0.75000000  0.25000000  0.50000000  1.0
  Cs  Cs1  1  0.25000000  0.75000000  0.50000000  1.0
  Cs  Cs2  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni3  1  0.00000000  0.00000000  0.00000000  1.0

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