BRu3

传统材料 TRA

MP-ID: mp-1183231 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

BRu3

MP-ID

mp-1183231

Elements

Sites

Density

10.4655

g/cm³

Volume

99.65

Å³

Cell a

5.3223

Cell b

5.3223

Cell c

4.0621

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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 23)

2θ	d (Å)	I	hkl
19.26	4.6092	5.4	(1,0,-1,0)
29.31	3.0475	39.0	(1,0,-1,1)
33.68	2.6611	13.5	(2,-1,-1,0)
39.09	2.3046	25.6	(2,0,-2,0)
44.61	2.0311	23.6	(0,0,0,2)
45.24	2.0045	100.0	(2,0,-2,1)
52.53	1.7421	6.0	(3,-1,-2,0)
57.04	1.6145	6.0	(2,-1,-1,2)
57.57	1.6011	1.7	(3,-2,-1,1)
57.57	1.6011	3.3	(3,-1,-2,1)
60.23	1.5364	2.8	(3,0,-3,0)
60.79	1.5238	13.5	(2,0,-2,2)
64.89	1.4371	1.7	(3,0,-3,1)
70.82	1.3306	16.3	(4,-2,-2,0)
71.32	1.3223	4.7	(3,-1,-2,2)
72.80	1.2991	2.8	(1,0,-1,3)
77.98	1.2253	2.6	(3,0,-3,2)
78.43	1.2194	1.3	(4,-3,-1,1)
78.43	1.2194	2.5	(4,-1,-3,1)
82.65	1.1675	16.7	(2,0,-2,3)
83.98	1.1523	2.5	(4,0,-4,0)
87.68	1.1130	18.8	(4,-2,-2,2)
88.12	1.1086	13.7	(4,0,-4,1)

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Energy Properties

Formation Energy/atom

0.45734

eV/atom

Energy/atom

-20.44765

eV/atom

Energy above Hull

0.6042

eV/atom

Uncorrected Energy

-8.1596

eV/atom

Volume/atom

12.46

Å³

c/a Ratio

0.7632

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2100

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ru · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.250

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.521

Family

Binary Alloy

Matrix Element

Ru · 0.750

Related Tasks

Related computation task IDs (5)

aaadeibc aaadoohr aaadvuwt aaaespzp aaafbnts

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183231

Reference Citation

The crystal structure and related material properties of BRu3 were obtained from the Materials Project database (MP-ID: mp-1183231, 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_BRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32227221
_cell_length_b   5.32227221
_cell_length_c   4.06212500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000261
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BRu3
_chemical_formula_sum   'B2 Ru6'
_cell_volume   99.65017589
_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  0.33333300  0.66666700  0.75000000  1.0
  B  B1  1  0.66666700  0.33333300  0.25000000  1.0
  Ru  Ru2  1  0.17464100  0.34928100  0.25000000  1.0
  Ru  Ru3  1  0.65071900  0.82535900  0.25000000  1.0
  Ru  Ru4  1  0.17464100  0.82535900  0.25000000  1.0
  Ru  Ru5  1  0.82535900  0.65071900  0.75000000  1.0
  Ru  Ru6  1  0.34928100  0.17464100  0.75000000  1.0
  Ru  Ru7  1  0.82535900  0.17464100  0.75000000  1.0

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