Be3Co

Traditional Materials TRA

MP-ID: mp-1183425 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Be3Co

MP-ID

mp-1183425

Elements

Sites

Density

4.3603

g/cm³

Volume

65.48

Å³

Cell a

4.5664

Cell b

4.5664

Cell c

3.6261

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 24)

2θ	d (Å)	I	hkl
22.48	3.9546	45.7	(1,0,-1,0)
33.53	2.6726	100.0	(1,0,-1,1)
39.47	2.2832	28.1	(2,-1,-1,0)
39.47	2.2832	14.1	(1,-2,1,0)
45.89	1.9773	4.5	(2,0,-2,0)
45.89	1.9773	8.9	(2,-2,0,0)
50.33	1.8131	13.3	(0,0,0,2)
52.73	1.7360	17.3	(2,0,-2,1)
52.73	1.7360	34.5	(2,-2,0,1)
55.78	1.6481	7.1	(1,0,-1,2)
62.10	1.4947	1.7	(2,1,-3,0)
62.10	1.4947	1.7	(3,-1,-2,0)
62.10	1.4947	1.7	(2,-3,1,0)
65.77	1.4198	16.4	(2,-1,-1,2)
67.82	1.3819	11.1	(3,-1,-2,1)
67.82	1.3819	11.1	(3,-2,-1,1)
70.47	1.3363	4.6	(2,0,-2,2)
70.47	1.3363	2.3	(2,-2,0,2)
71.58	1.3182	2.1	(3,0,-3,0)
71.58	1.3182	2.1	(0,3,-3,0)
71.58	1.3182	2.1	(3,-3,0,0)
83.66	1.1559	5.9	(1,0,-1,3)
83.89	1.1533	1.9	(3,-1,-2,2)
83.89	1.1533	1.9	(3,-2,-1,2)

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Energy Properties

Formation Energy/atom

-0.25081

eV/atom

Energy/atom

-4.83873

eV/atom

Energy above Hull

0.0344

eV/atom

Uncorrected Energy

-6.7563

eV/atom

Volume/atom

8.19

Å³

c/a Ratio

0.7941

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

0.698

Family

Binary Alloy

Matrix Element

Be · 0.750

Related Tasks

Related computation task IDs (5)

aaadomwi aaadvzzy aaaemqep aaaeptqo aaafbitm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183425

Reference Citation

The crystal structure and related material properties of Be3Co were obtained from the Materials Project database (MP-ID: mp-1183425, 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_Be3Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56636129
_cell_length_b   4.56636071
_cell_length_c   3.62609724
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998964
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be3Co
_chemical_formula_sum   'Be6 Co2'
_cell_volume   65.48029205
_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  0.16650451  0.33301002  0.25000000  1.0
  Be  Be1  1  0.66698798  0.83349349  0.25000000  1.0
  Be  Be2  1  0.16650451  0.83349349  0.25000000  1.0
  Be  Be3  1  0.83349449  0.66698698  0.74999900  1.0
  Be  Be4  1  0.33301302  0.16650551  0.74999900  1.0
  Be  Be5  1  0.83349549  0.16650551  0.74999900  1.0
  Co  Co6  1  0.33333300  0.66666600  0.74999900  1.0
  Co  Co7  1  0.66666700  0.33333300  0.25000000  1.0

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