Ba3Tb

Traditional Materials TRA

MP-ID: mp-978919 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ba3Tb

MP-ID

mp-978919

Elements

Sites

Density

4.5716

g/cm³

Volume

414.74

Å³

Cell a

8.4115

Cell b

8.4115

Cell c

6.7686

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
12.15	7.2846	1.1	(1,0,-1,0)
24.44	3.6423	23.0	(2,0,-2,0)
26.33	3.3843	25.7	(0,0,0,2)
27.82	3.2074	100.0	(2,0,-2,1)
36.23	2.4793	16.5	(2,0,-2,2)
43.01	2.1029	20.1	(4,-2,-2,0)
47.40	1.9180	23.0	(2,0,-2,3)
50.09	1.8211	3.2	(4,0,-4,0)
51.14	1.7862	24.2	(4,-2,-2,2)
52.00	1.7586	17.2	(4,0,-4,1)
54.21	1.6922	3.5	(0,0,0,4)
57.46	1.6037	1.4	(4,-4,0,2)
57.46	1.6037	2.8	(4,0,-4,2)
60.31	1.5346	3.7	(2,0,-2,4)
65.91	1.4171	8.5	(4,0,-4,3)
68.11	1.3767	2.5	(6,-2,-4,0)
69.70	1.3490	14.1	(6,-2,-4,1)
71.57	1.3183	8.9	(4,-2,-2,4)
74.39	1.2752	3.9	(6,-2,-4,2)
74.82	1.2689	6.0	(2,0,-2,5)
76.91	1.2396	1.8	(4,0,-4,4)
78.84	1.2141	3.3	(6,0,-6,0)
81.99	1.1752	9.2	(6,-2,-4,3)
84.85	1.1428	5.6	(6,0,-6,2)

Get direct link

Energy Properties

Formation Energy/atom

0.22251

eV/atom

Energy/atom

-2.37619

eV/atom

Energy above Hull

0.2225

eV/atom

Uncorrected Energy

-2.3762

eV/atom

Volume/atom

51.84

Å³

c/a Ratio

0.8047

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.1405

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002750

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ba · 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

0.493

Family

Binary Alloy

Matrix Element

Ba · 0.750

Related Tasks

Related computation task IDs (3)

aaacduvh aaaduwkf aaadzsfk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978919

Reference Citation

The crystal structure and related material properties of Ba3Tb were obtained from the Materials Project database (MP-ID: mp-978919, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ba3Tb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.41148415
_cell_length_b   8.41148415
_cell_length_c   6.76860400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000117
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Tb
_chemical_formula_sum   'Ba6 Tb2'
_cell_volume   414.73911305
_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
  Ba  Ba0  1  0.17188600  0.34377100  0.25000000  1.0
  Ba  Ba1  1  0.65622900  0.82811400  0.25000000  1.0
  Ba  Ba2  1  0.17188600  0.82811400  0.25000000  1.0
  Ba  Ba3  1  0.82811400  0.65622900  0.75000000  1.0
  Ba  Ba4  1  0.34377100  0.17188600  0.75000000  1.0
  Ba  Ba5  1  0.82811400  0.17188600  0.75000000  1.0
  Tb  Tb6  1  0.33333300  0.66666700  0.75000000  1.0
  Tb  Tb7  1  0.66666700  0.33333300  0.25000000  1.0

Get direct link