B2(CN2)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-989473 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

B2(CN2)3

MP-ID

mp-989473

Elements

Sites

Density

2.4429

g/cm³

Volume

192.63

Å³

Cell a

6.8010

Cell b

6.8010

Cell c

4.8090

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

C2/c

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
15.04	5.8898	20.9	(1,0,-1,0)
23.89	3.7251	60.8	(1,0,-1,1)
26.21	3.4005	100.0	(2,-1,-1,0)
30.35	2.9449	10.2	(2,0,-2,0)
35.75	2.5114	59.1	(2,0,-2,1)
37.40	2.4045	1.5	(0,0,0,2)
40.52	2.2262	65.1	(1,0,-1,2)
44.87	2.0202	59.0	(3,-1,-2,1)
46.24	1.9633	12.2	(2,-1,-1,2)
46.24	1.9633	1.5	(3,0,-3,0)
48.90	1.8625	1.8	(2,0,-2,2)
50.19	1.8176	1.5	(3,0,-3,1)
50.19	1.8176	1.6	(3,-3,0,1)
56.32	1.6336	3.5	(3,-1,-2,2)
56.32	1.6336	4.4	(4,-3,-1,0)
57.49	1.6030	1.5	(4,-2,-2,1)
59.79	1.5468	15.2	(1,0,-1,3)
59.79	1.5468	6.4	(4,-1,-3,1)
60.92	1.5208	4.2	(3,0,-3,2)
63.14	1.4725	1.5	(4,0,-4,0)
66.40	1.4079	1.2	(2,0,-2,3)
66.40	1.4079	2.0	(4,0,-4,1)
67.47	1.3883	18.8	(4,-2,-2,2)
69.58	1.3512	2.2	(5,-2,-3,0)

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Energy Properties

Formation Energy/atom

2.65316

eV/atom

Energy/atom

-6.37474

eV/atom

Energy above Hull

3.1670

eV/atom

Uncorrected Energy

-5.4461

eV/atom

Volume/atom

8.76

Å³

c/a Ratio

0.7071

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0026

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.545

Element Family

N/A

Solute Fraction

0.455

Interstitial Fraction

1.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.340

Family

Interstitial Alloy

Matrix Element

N · 0.545

Related Tasks

Related computation task IDs (1)

aaacehsr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989473

Reference Citation

The crystal structure and related material properties of B2(CN2)3 were obtained from the Materials Project database (MP-ID: mp-989473, 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

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Raw CIF Data

# generated using pymatgen
data_B2(CN2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.80100156
_cell_length_b   6.80100156
_cell_length_c   4.80903500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999576
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2(CN2)3
_chemical_formula_sum   'B4 C6 N12'
_cell_volume   192.63461869
_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
  B  B0  1  0.89955900  0.39955900  0.60044100  1.0
  B  B1  1  0.10044100  0.60044100  0.39955900  1.0
  B  B2  1  0.60044100  0.10044100  0.89955900  1.0
  B  B3  1  0.39955900  0.89955900  0.10044100  1.0
  C  C4  1  0.67048400  0.32951600  0.25000000  1.0
  C  C5  1  0.32951600  0.67048400  0.75000000  1.0
  C  C6  1  0.17048400  0.25000000  0.17048400  1.0
  C  C7  1  0.75000000  0.82951600  0.32951600  1.0
  C  C8  1  0.25000000  0.17048400  0.67048400  1.0
  C  C9  1  0.82951600  0.75000000  0.82951600  1.0
  N  N10  1  0.27509900  0.59307800  0.56908200  1.0
  N  N11  1  0.22490100  0.06908200  0.09307800  1.0
  N  N12  1  0.93091800  0.77509900  0.40692200  1.0
  N  N13  1  0.77509900  0.93091800  0.90692200  1.0
  N  N14  1  0.72490100  0.40692200  0.43091800  1.0
  N  N15  1  0.59307800  0.27509900  0.06908200  1.0
  N  N16  1  0.90692200  0.56908200  0.77509900  1.0
  N  N17  1  0.06908200  0.22490100  0.59307800  1.0
  N  N18  1  0.09307800  0.43091800  0.22490100  1.0
  N  N19  1  0.43091800  0.09307800  0.72490100  1.0
  N  N20  1  0.56908200  0.90692200  0.27509900  1.0
  N  N21  1  0.40692200  0.72490100  0.93091800  1.0

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