Ni4B3

传统材料 TRA

MP-ID: mp-640067 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Ni4B3

MP-ID

mp-640067

Elements

Sites

Density

7.7201

g/cm³

Volume

229.90

Å³

Cell a

2.9813

Cell b

6.5116

Cell c

11.8424

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
14.96	5.9212	1.7	(0,0,2)
27.39	3.2558	2.0	(0,2,0)
28.43	3.1393	5.0	(0,2,1)
30.19	2.9606	12.8	(0,0,4)
31.35	2.8530	22.2	(0,2,2)
33.05	2.7107	5.0	(1,1,0)
33.24	2.6951	1.7	(0,1,4)
33.93	2.6424	5.5	(1,1,1)
35.75	2.5117	20.6	(0,2,3)
36.45	2.4647	49.9	(1,1,2)
40.36	2.2346	31.2	(1,1,3)
40.53	2.2258	1.9	(0,1,5)
41.21	2.1904	3.7	(0,2,4)
41.78	2.1618	21.1	(1,2,1)
42.33	2.1350	25.3	(0,3,1)
43.06	2.1007	69.0	(1,0,4)
43.93	2.0612	100.0	(1,2,2)
45.36	1.9993	18.2	(1,1,4)
45.98	1.9737	1.8	(0,0,6)
47.32	1.9209	41.0	(1,2,3)
47.47	1.9153	2.2	(0,2,5)
47.82	1.9020	37.4	(0,3,3)
48.18	1.8889	51.2	(0,1,6)
51.22	1.7836	32.0	(1,1,5)

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Energy Properties

Formation Energy/atom

-0.27720

eV/atom

Energy/atom

-10.27233

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.2723

eV/atom

Volume/atom

8.21

Å³

c/a Ratio

3.9722

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.571

Element Family

N/A

Solute Fraction

0.429

Interstitial Fraction

0.429

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.863

Family

Ni-based Alloy

Matrix Element

Ni · 0.571

Related Tasks

Related computation task IDs (5)

aaadnitv aaadtkac aaaekywl aaaetntl aaafrwuw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-640067

Reference Citation

The crystal structure and related material properties of Ni4B3 were obtained from the Materials Project database (MP-ID: mp-640067, 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_Ni4B3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.98129833
_cell_length_b   6.51163215
_cell_length_c   11.84242663
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni4B3
_chemical_formula_sum   'Ni16 B12'
_cell_volume   229.89842622
_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  0.25000000  0.50822380  0.64832311  1.0
  Ni  Ni1  1  0.75000000  0.61878136  0.79928642  1.0
  Ni  Ni2  1  0.25000000  0.11878136  0.70071358  1.0
  Ni  Ni3  1  0.75000000  0.25103093  0.05047960  1.0
  Ni  Ni4  1  0.25000000  0.99177620  0.14832311  1.0
  Ni  Ni5  1  0.75000000  0.66898395  0.12323657  1.0
  Ni  Ni6  1  0.25000000  0.74896907  0.94952040  1.0
  Ni  Ni7  1  0.75000000  0.00822380  0.85167689  1.0
  Ni  Ni8  1  0.75000000  0.49177620  0.35167689  1.0
  Ni  Ni9  1  0.25000000  0.75103093  0.44952040  1.0
  Ni  Ni10  1  0.25000000  0.16898395  0.37676343  1.0
  Ni  Ni11  1  0.75000000  0.83101605  0.62323657  1.0
  Ni  Ni12  1  0.75000000  0.88121864  0.29928642  1.0
  Ni  Ni13  1  0.75000000  0.24896907  0.55047960  1.0
  Ni  Ni14  1  0.25000000  0.33101605  0.87676343  1.0
  Ni  Ni15  1  0.25000000  0.38121864  0.20071358  1.0
  B  B16  1  0.75000000  0.31554773  0.74261412  1.0
  B  B17  1  0.25000000  0.06319159  0.97452147  1.0
  B  B18  1  0.75000000  0.52198248  0.96029056  1.0
  B  B19  1  0.75000000  0.93680841  0.02547853  1.0
  B  B20  1  0.75000000  0.56319159  0.52547853  1.0
  B  B21  1  0.25000000  0.47801752  0.03970944  1.0
  B  B22  1  0.25000000  0.68445227  0.25738588  1.0
  B  B23  1  0.25000000  0.02198248  0.53970944  1.0
  B  B24  1  0.75000000  0.97801752  0.46029056  1.0
  B  B25  1  0.75000000  0.18445227  0.24261412  1.0
  B  B26  1  0.25000000  0.81554773  0.75738588  1.0
  B  B27  1  0.25000000  0.43680841  0.47452147  1.0

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