Re7B3

传统材料 TRA

MP-ID: mp-1106180 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Re7B3

MP-ID

mp-1106180

Elements

Sites

Density

18.5033

g/cm³

Volume

239.77

Å³

Cell a

7.5211

Cell b

7.5211

Cell c

4.8945

α Angle

90.00

β Angle

90.00

γ Angle

120.00

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
22.73	3.9129	5.8	(1,0,-1,1)
27.39	3.2567	2.2	(2,0,-2,0)
33.04	2.7114	20.8	(2,0,-2,1)
36.50	2.4619	20.1	(3,-1,-2,0)
36.50	2.4619	10.1	(2,1,-3,0)
36.72	2.4472	6.3	(0,0,0,2)
39.33	2.2909	41.7	(1,0,-1,2)
41.04	2.1993	100.0	(3,-1,-2,1)
41.60	2.1712	8.5	(3,0,-3,0)
44.15	2.0512	3.5	(2,-1,-1,2)
45.72	1.9847	31.5	(3,0,-3,1)
46.41	1.9564	7.2	(2,-2,0,2)
46.41	1.9564	14.5	(2,0,-2,2)
48.41	1.8803	10.0	(4,-2,-2,0)
52.74	1.7356	3.5	(3,-1,-2,2)
54.12	1.6948	2.3	(4,-1,-3,1)
54.12	1.6948	1.1	(3,1,-4,1)
56.51	1.6284	1.8	(4,0,-4,0)
58.30	1.5826	1.1	(1,0,-1,3)
59.86	1.5451	6.5	(4,0,-4,1)
62.27	1.4910	2.0	(4,-2,-2,2)
63.81	1.4587	9.3	(2,0,-2,3)
64.07	1.4534	1.7	(4,-1,-3,2)
65.29	1.4292	2.7	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

-0.23254

eV/atom

Energy/atom

-39.12388

eV/atom

Energy above Hull

0.0087

eV/atom

Uncorrected Energy

-39.1239

eV/atom

Volume/atom

11.99

Å³

c/a Ratio

0.6508

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

K_VRH

362.159

GPa

G_VRH

142.666

GPa

Young's Modulus E

378.320

GPa

Poisson Ratio ν

0.326

Pugh Ratio K/G

2.539

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.030

Lame λ

267.048

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Re · 0.700

Element Family

N/A

Solute Fraction

0.300

Interstitial Fraction

0.300

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.717

Family

Binary Alloy

Matrix Element

Re · 0.700

Related Tasks

Related computation task IDs (5)

aaadnfqx aaadtbin aaaekxpl aaaetopz aaafxfok

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1106180

Reference Citation

The crystal structure and related material properties of Re7B3 were obtained from the Materials Project database (MP-ID: mp-1106180, 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_Re7B3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52110628
_cell_length_b   7.52110628
_cell_length_c   4.89445154
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000319
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re7B3
_chemical_formula_sum   'Re14 B6'
_cell_volume   239.77179930
_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
  Re  Re0  1  0.66666700  0.33333300  0.58400883  1.0
  Re  Re1  1  0.33333300  0.66666700  0.08400883  1.0
  Re  Re2  1  0.87718799  0.75437498  0.75225498  1.0
  Re  Re3  1  0.24562502  0.12281201  0.75225498  1.0
  Re  Re4  1  0.87718799  0.12281201  0.75225498  1.0
  Re  Re5  1  0.12281201  0.24562502  0.25225498  1.0
  Re  Re6  1  0.75437498  0.87718799  0.25225498  1.0
  Re  Re7  1  0.12281201  0.87718799  0.25225498  1.0
  Re  Re8  1  0.45411726  0.90823551  0.54986287  1.0
  Re  Re9  1  0.09176449  0.54588274  0.54986287  1.0
  Re  Re10  1  0.45411726  0.54588274  0.54986287  1.0
  Re  Re11  1  0.54588274  0.09176449  0.04986287  1.0
  Re  Re12  1  0.90823551  0.45411726  0.04986287  1.0
  Re  Re13  1  0.54588274  0.45411726  0.04986287  1.0
  B  B14  1  0.18938329  0.37876558  0.84053987  1.0
  B  B15  1  0.62123442  0.81061671  0.84053987  1.0
  B  B16  1  0.18938329  0.81061671  0.84053987  1.0
  B  B17  1  0.81061671  0.62123442  0.34053987  1.0
  B  B18  1  0.37876558  0.18938329  0.34053987  1.0
  B  B19  1  0.81061671  0.18938329  0.34053987  1.0

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