B3Rh7

传统材料 TRA

MP-ID: mp-1106065 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

B3Rh7

MP-ID

mp-1106065

Elements

Sites

Density

10.7481

g/cm³

Volume

232.60

Å³

Cell a

7.4594

Cell b

7.4594

Cell c

4.8270

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
27.62	3.2300	3.2	(2,0,-2,0)
33.38	2.6844	23.6	(2,0,-2,1)
36.81	2.4417	38.9	(3,-1,-2,0)
37.26	2.4135	24.8	(0,0,0,2)
39.87	2.2609	38.8	(1,0,-1,2)
41.44	2.1788	100.0	(3,-1,-2,1)
41.44	2.1788	50.0	(2,1,-3,1)
41.96	2.1533	11.3	(3,0,-3,0)
44.73	2.0263	3.8	(2,-1,-1,2)
46.16	1.9665	21.9	(3,0,-3,1)
47.00	1.9334	6.4	(2,-2,0,2)
47.00	1.9334	12.7	(2,0,-2,2)
48.84	1.8648	14.7	(4,-2,-2,0)
53.38	1.7165	4.0	(3,-2,-1,2)
53.38	1.7165	8.0	(3,-1,-2,2)
54.64	1.6797	1.8	(4,-3,-1,1)
54.64	1.6797	3.5	(4,-1,-3,1)
57.03	1.6150	1.2	(4,0,-4,0)
57.34	1.6068	5.2	(3,0,-3,2)
60.45	1.5316	2.6	(4,-4,0,1)
60.45	1.5316	5.3	(4,0,-4,1)
62.99	1.4757	3.2	(4,-2,-2,2)
62.99	1.4757	1.6	(2,2,-4,2)
64.73	1.4402	11.4	(2,0,-2,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.26315

eV/atom

Energy/atom

-19.36242

eV/atom

Energy above Hull

0.0125

eV/atom

Uncorrected Energy

-19.3624

eV/atom

Volume/atom

11.63

Å³

c/a Ratio

0.6471

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

Rh · 0.700

Element Family

N/A

Solute Fraction

0.300

Interstitial Fraction

0.300

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.715

Family

Binary Alloy

Matrix Element

Rh · 0.700

Related Tasks

Related computation task IDs (5)

aaadmdws aaadrbpv aaaelapr aaaetbfc aaafwusc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1106065

Reference Citation

The crystal structure and related material properties of B3Rh7 were obtained from the Materials Project database (MP-ID: mp-1106065, 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_B3Rh7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.45935848
_cell_length_b   7.45935848
_cell_length_c   4.82698209
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000854
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B3Rh7
_chemical_formula_sum   'B6 Rh14'
_cell_volume   232.59974797
_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  0.18887913  0.37775927  0.83352755  1.0
  B  B1  1  0.62224073  0.81112087  0.83352755  1.0
  B  B2  1  0.18887913  0.81112087  0.83352755  1.0
  B  B3  1  0.81112087  0.62224073  0.33352755  1.0
  B  B4  1  0.37775927  0.18887913  0.33352755  1.0
  B  B5  1  0.81112087  0.18887913  0.33352755  1.0
  Rh  Rh6  1  0.66666700  0.33333300  0.57745962  1.0
  Rh  Rh7  1  0.33333300  0.66666700  0.07745962  1.0
  Rh  Rh8  1  0.87732664  0.75465328  0.72635476  1.0
  Rh  Rh9  1  0.24534672  0.12267336  0.72635476  1.0
  Rh  Rh10  1  0.87732664  0.12267336  0.72635476  1.0
  Rh  Rh11  1  0.12267336  0.24534672  0.22635476  1.0
  Rh  Rh12  1  0.75465328  0.87732664  0.22635476  1.0
  Rh  Rh13  1  0.12267336  0.87732664  0.22635476  1.0
  Rh  Rh14  1  0.45598996  0.91197891  0.58480415  1.0
  Rh  Rh15  1  0.08802109  0.54401004  0.58480415  1.0
  Rh  Rh16  1  0.45598996  0.54401004  0.58480415  1.0
  Rh  Rh17  1  0.54401004  0.08802109  0.08480415  1.0
  Rh  Rh18  1  0.91197891  0.45598996  0.08480415  1.0
  Rh  Rh19  1  0.54401004  0.45598996  0.08480415  1.0

Get direct link