Ti3Be

Traditional Materials TRA

MP-ID: mp-978963 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ti3Be

MP-ID

mp-978963

Elements

Sites

Density

4.2339

g/cm³

Volume

119.71

Å³

Cell a

5.5512

Cell b

5.5512

Cell c

4.4858

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
18.46	4.8074	3.1	(1,0,-1,0)
18.46	4.8074	1.5	(1,-1,0,0)
27.19	3.2797	36.4	(1,0,-1,1)
32.25	2.7756	3.8	(1,1,-2,0)
32.25	2.7756	7.7	(2,-1,-1,0)
37.41	2.4037	25.0	(2,0,-2,0)
40.21	2.2429	27.2	(0,0,0,2)
42.68	2.1187	100.0	(2,0,-2,1)
50.21	1.8170	4.7	(3,-1,-2,0)
52.45	1.7445	5.2	(2,-1,-1,2)
54.49	1.6841	3.9	(3,-1,-2,1)
56.08	1.6399	13.7	(2,0,-2,2)
57.51	1.6025	1.4	(3,0,-3,0)
61.44	1.5091	1.3	(3,0,-3,1)
65.36	1.4278	2.5	(1,0,-1,3)
66.19	1.4119	3.7	(3,-1,-2,2)
67.49	1.3878	14.4	(4,-2,-2,0)
72.49	1.3039	1.9	(3,0,-3,2)
74.20	1.2781	1.8	(4,-1,-3,1)
74.77	1.2697	16.2	(2,0,-2,3)
79.80	1.2019	1.4	(4,0,-4,0)
81.57	1.1801	16.2	(4,-2,-2,2)
83.22	1.1609	7.6	(4,0,-4,1)
83.22	1.1609	3.8	(4,-4,0,1)

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Energy Properties

Formation Energy/atom

0.00159

eV/atom

Energy/atom

-6.85488

eV/atom

Energy above Hull

0.0743

eV/atom

Uncorrected Energy

-6.8549

eV/atom

Volume/atom

14.96

Å³

c/a Ratio

0.8081

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.5861

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013250

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 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

0.837

Family

Ti-based Alloy

Matrix Element

Ti · 0.750

Related Tasks

Related computation task IDs (5)

aaadcblt aaadoctl aaadvtyn aaaeqewy aaafbdms

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978963

Reference Citation

The crystal structure and related material properties of Ti3Be were obtained from the Materials Project database (MP-ID: mp-978963, 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_Ti3Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55114560
_cell_length_b   5.55114560
_cell_length_c   4.48577200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999529
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Be
_chemical_formula_sum   'Ti6 Be2'
_cell_volume   119.71073185
_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
  Ti  Ti0  1  0.17421700  0.34843300  0.25000000  1.0
  Ti  Ti1  1  0.65156700  0.82578300  0.25000000  1.0
  Ti  Ti2  1  0.17421700  0.82578300  0.25000000  1.0
  Ti  Ti3  1  0.82578300  0.65156700  0.75000000  1.0
  Ti  Ti4  1  0.34843300  0.17421700  0.75000000  1.0
  Ti  Ti5  1  0.82578300  0.17421700  0.75000000  1.0
  Be  Be6  1  0.33333300  0.66666700  0.75000000  1.0
  Be  Be7  1  0.66666700  0.33333300  0.25000000  1.0

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