Be3Ru

Traditional Materials TRA

MP-ID: mp-984612 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Be3Ru

MP-ID

mp-984612

Elements

Sites

Density

5.7295

g/cm³

Volume

74.26

Å³

Cell a

4.7770

Cell b

4.7781

Cell c

3.7568

α Angle

90.00

β Angle

90.00

γ Angle

120.01

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 24)

2θ	d (Å)	I	hkl
21.48	4.1377	88.1	(0,1,-1,0)
21.48	4.1376	88.1	(1,-1,0,0)
21.48	4.1367	87.6	(1,0,-1,0)
32.18	2.7814	99.9	(0,1,-1,-1)
32.18	2.7814	99.8	(1,-1,0,1)
32.18	2.7814	99.8	(0,1,-1,1)
32.18	2.7814	99.9	(1,-1,0,-1)
32.19	2.7811	100.0	(1,0,-1,1)
32.19	2.7811	100.0	(1,0,-1,-1)
37.65	2.3891	86.0	(1,-2,1,0)
37.66	2.3885	86.0	(1,1,-2,0)
37.66	2.3885	86.0	(2,-1,-1,0)
43.76	2.0689	21.4	(0,2,-2,0)
43.76	2.0688	21.4	(2,-2,0,0)
43.77	2.0684	21.6	(2,0,-2,0)
48.46	1.8784	63.3	(0,0,0,2)
50.35	1.8122	42.3	(0,2,-2,-1)
50.35	1.8122	42.3	(0,2,-2,1)
50.35	1.8122	42.3	(2,-2,0,1)
50.35	1.8122	42.3	(2,-2,0,-1)
50.36	1.8119	42.1	(2,0,-2,1)
50.36	1.8119	42.1	(2,0,-2,-1)
53.58	1.7104	7.4	(0,1,-1,-2)
53.58	1.7104	7.4	(1,-1,0,2)

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Energy Properties

Formation Energy/atom

-0.31003

eV/atom

Energy/atom

-5.43319

eV/atom

Energy above Hull

0.0244

eV/atom

Uncorrected Energy

-9.9422

eV/atom

Volume/atom

9.28

Å³

c/a Ratio

0.7864

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

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Be · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.705

Family

Binary Alloy

Matrix Element

Be · 0.750

Related Tasks

Related computation task IDs (5)

aaadomry aaadwbne aaaemnlm aaaesqbv aaafbkwi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984612

Reference Citation

The crystal structure and related material properties of Be3Ru were obtained from the Materials Project database (MP-ID: mp-984612, 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_Be3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77699003
_cell_length_b   4.77813836
_cell_length_c   3.75681267
_cell_angle_alpha   90.00043063
_cell_angle_beta   89.99975602
_cell_angle_gamma   120.00710757
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be3Ru
_chemical_formula_sum   'Be6 Ru2'
_cell_volume   74.25609708
_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
  Be  Be0  1  0.16104182  0.32196883  0.24999761  1.0
  Be  Be1  1  0.67778402  0.83892621  0.24999711  1.0
  Be  Be2  1  0.16109027  0.83909306  0.24999871  1.0
  Be  Be3  1  0.83896018  0.67803117  0.75000239  1.0
  Be  Be4  1  0.32221898  0.16107479  0.75000389  1.0
  Be  Be5  1  0.83891173  0.16090794  0.75000129  1.0
  Ru  Ru6  1  0.33316752  0.66657566  0.74999553  1.0
  Ru  Ru7  1  0.66682948  0.33342334  0.25000747  1.0

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