Yb3Ti

Traditional Materials TRA

MP-ID: mp-979952 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Yb3Ti

MP-ID

mp-979952

Elements

Sites

Density

8.8077

g/cm³

Volume

106.90

Å³

Cell a

5.7590

Cell b

5.7590

Cell c

5.7590

α Angle

130.84

β Angle

130.84

γ Angle

72.06

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

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
19.06	4.6573	4.4	(1,1,-1)
20.85	4.2604	14.3	(1,0,-1)
26.31	3.3876	4.1	(1,-1,0)
32.69	2.7396	100.0	(2,0,-1)
34.42	2.6055	4.2	(2,1,-2)
37.55	2.3954	34.4	(1,-1,1)
38.67	2.3286	15.9	(2,2,-2)
42.43	2.1302	2.4	(2,0,-2)
43.33	2.0880	4.6	(2,-1,-1)
47.37	1.9190	1.8	(2,2,-3)
51.85	1.7634	2.8	(3,0,-2)
52.72	1.7363	1.3	(3,2,-3)
54.15	1.6938	12.0	(2,-2,0)
54.99	1.6697	22.8	(3,1,-3)
57.93	1.5918	1.0	(3,-1,-1)
64.70	1.4407	27.9	(3,-1,-2)
66.22	1.4113	13.0	(3,3,-4)
66.51	1.4058	1.4	(4,1,-3)
68.50	1.3698	11.8	(4,0,-2)
71.76	1.3154	1.1	(3,-2,-1)
80.13	1.1977	3.8	(2,-2,2)
82.92	1.1643	1.8	(4,4,-4)
89.25	1.0974	6.1	(4,-2,-1)

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Energy Properties

Formation Energy/atom

0.15005

eV/atom

Energy/atom

-30.48143

eV/atom

Energy above Hull

0.1501

eV/atom

Uncorrected Energy

-30.4814

eV/atom

Volume/atom

26.72

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.1264

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019890

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Yb · 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

0.621

Family

Binary Alloy

Matrix Element

Yb · 0.750

Related Tasks

Related computation task IDs (5)

aaadokhy aaadwell aaaespxo aaaficlg aaahbapi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-979952

Reference Citation

The crystal structure and related material properties of Yb3Ti were obtained from the Materials Project database (MP-ID: mp-979952, 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_Yb3Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75902655
_cell_length_b   5.75902655
_cell_length_c   5.75902655
_cell_angle_alpha   130.84258480
_cell_angle_beta   130.84258480
_cell_angle_gamma   72.06329835
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb3Ti
_chemical_formula_sum   'Yb3 Ti1'
_cell_volume   106.89511326
_cell_formula_units_Z   1
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
  Yb  Yb0  1  0.75000000  0.25000000  0.50000000  1.0
  Yb  Yb1  1  0.25000000  0.75000000  0.50000000  1.0
  Yb  Yb2  1  0.50000000  0.50000000  0.00000000  1.0
  Ti  Ti3  1  0.00000000  0.00000000  0.00000000  1.0

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