Yb3Ta

Traditional Materials TRA

MP-ID: mp-979953 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Yb3Ta

MP-ID

mp-979953

Elements

Sites

Density

11.4739

g/cm³

Volume

101.32

Å³

Cell a

5.6995

Cell b

5.6995

Cell c

5.6995

α Angle

131.63

β Angle

131.63

γ Angle

70.82

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 10)

2θ	d (Å)	I	hkl
33.29	2.6915	100.0	(1,1,0)
38.56	2.3351	33.7	(1,-1,1)
38.77	2.3227	16.6	(2,2,-2)
55.67	1.6511	11.7	(0,0,2)
55.83	1.6467	23.2	(3,1,-1)
66.43	1.4074	27.6	(2,0,1)
66.72	1.4020	13.6	(3,3,-2)
69.90	1.3458	11.9	(2,2,0)
82.65	1.1675	3.8	(2,-2,2)
83.18	1.1613	1.9	(4,4,-4)

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Energy Properties

Formation Energy/atom

0.27377

eV/atom

Energy/atom

-39.27122

eV/atom

Energy above Hull

0.2738

eV/atom

Uncorrected Energy

-39.2712

eV/atom

Volume/atom

25.33

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

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

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

0.539

Family

Binary Alloy

Matrix Element

Yb · 0.750

Related Tasks

Related computation task IDs (5)

aaadpfpp aaadvztk aaaeslvx aaafbojv aaahazzc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-979953

Reference Citation

The crystal structure and related material properties of Yb3Ta were obtained from the Materials Project database (MP-ID: mp-979953, 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_Yb3Ta
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69951783
_cell_length_b   5.69951783
_cell_length_c   5.69951783
_cell_angle_alpha   131.62869801
_cell_angle_beta   131.62869801
_cell_angle_gamma   70.81609398
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb3Ta
_chemical_formula_sum   'Yb3 Ta1'
_cell_volume   101.31579441
_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
  Ta  Ta3  1  0.00000000  0.00000000  0.00000000  1.0

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