Be3S

Traditional Materials TRA

MP-ID: mp-1183434 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Be3S

MP-ID

mp-1183434

Elements

Sites

Density

1.9761

g/cm³

Volume

99.33

Å³

Cell a

4.4476

Cell b

4.4476

Cell c

5.7980

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
23.09	3.8518	40.5	(1,0,-1,0)
27.81	3.2083	50.0	(1,-1,0,1)
27.81	3.2083	100.0	(1,0,-1,1)
30.84	2.8990	92.9	(0,0,0,2)
38.88	2.3163	6.1	(1,-1,0,2)
38.88	2.3163	12.1	(1,0,-1,2)
40.57	2.2238	32.2	(2,-1,-1,0)
47.19	1.9259	17.8	(2,0,-2,0)
49.90	1.8277	89.3	(2,0,-2,1)
51.81	1.7645	29.1	(2,-1,-1,2)
53.01	1.7274	20.3	(1,0,-1,3)
57.45	1.6042	6.4	(2,-2,0,2)
57.45	1.6042	12.7	(2,0,-2,2)
63.95	1.4558	3.7	(3,-1,-2,0)
64.26	1.4495	9.1	(0,0,0,4)
66.18	1.4120	13.0	(3,-1,-2,1)
66.18	1.4120	6.5	(2,1,-3,1)
68.82	1.3642	11.2	(2,-2,0,3)
68.82	1.3642	22.4	(2,0,-2,3)
69.26	1.3566	2.8	(1,0,-1,4)
72.68	1.3010	5.1	(3,-1,-2,2)
73.80	1.2839	4.8	(3,0,-3,0)
78.82	1.2143	5.4	(2,-1,-1,4)
78.82	1.2143	2.7	(1,1,-2,4)

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Energy Properties

Formation Energy/atom

0.29826

eV/atom

Energy/atom

-3.54065

eV/atom

Energy above Hull

0.9521

eV/atom

Uncorrected Energy

-3.4149

eV/atom

Volume/atom

12.42

Å³

c/a Ratio

1.3036

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.441

Family

Binary Alloy

Matrix Element

Be · 0.750

Related Tasks

Related computation task IDs (5)

aaadopcw aaadvvta aaaefvwm aaaepnlt aaafbift

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183434

Reference Citation

The crystal structure and related material properties of Be3S were obtained from the Materials Project database (MP-ID: mp-1183434, 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_Be3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44764427
_cell_length_b   4.44764427
_cell_length_c   5.79801000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000398
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be3S
_chemical_formula_sum   'Be6 S2'
_cell_volume   99.32753611
_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  0.16609300  0.33218600  0.25000000  1.0
  Be  Be1  1  0.66781400  0.83390700  0.25000000  1.0
  Be  Be2  1  0.16609300  0.83390700  0.25000000  1.0
  Be  Be3  1  0.83390700  0.66781400  0.75000000  1.0
  Be  Be4  1  0.33218600  0.16609300  0.75000000  1.0
  Be  Be5  1  0.83390700  0.16609300  0.75000000  1.0
  S  S6  1  0.33333300  0.66666700  0.75000000  1.0
  S  S7  1  0.66666700  0.33333300  0.25000000  1.0

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