Tb3Al2

Traditional Materials TRA

MP-ID: mp-980938 · Space group: P4_2/mnm (#136)

Materials Project API

Basic Information

Formula

Tb3Al2

MP-ID

mp-980938

Elements

Sites

Density

6.7897

g/cm³

Volume

519.21

Å³

Cell a

8.2379

Cell b

8.2379

Cell c

7.6507

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2/mnm

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 24)

2θ	d (Å)	I	hkl
15.21	5.8251	4.3	(1,-1,0)
15.21	5.8251	4.3	(1,1,0)
15.81	5.6060	4.3	(1,0,1)
19.15	4.6347	1.4	(1,-1,1)
19.15	4.6346	1.4	(1,1,1)
23.25	3.8254	6.3	(0,0,2)
24.16	3.6841	24.1	(2,-1,0)
24.16	3.6841	24.1	(2,1,0)
27.90	3.1975	24.3	(1,-1,2)
27.90	3.1975	24.3	(1,1,2)
30.70	2.9126	18.9	(2,-2,0)
30.70	2.9125	18.9	(2,2,0)
31.93	2.8030	100.0	(2,0,2)
32.90	2.7220	4.8	(2,-2,1)
32.91	2.7220	4.9	(2,2,1)
33.78	2.6536	39.3	(2,-1,2)
33.78	2.6536	39.3	(2,1,2)
34.43	2.6051	32.2	(3,-1,0)
34.43	2.6051	32.1	(3,1,0)
36.43	2.4660	12.1	(3,-1,1)
36.43	2.4660	12.1	(3,1,1)
36.90	2.4362	3.8	(1,0,3)
41.24	2.1893	1.1	(3,-2,1)
41.24	2.1893	1.1	(3,2,1)

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Energy Properties

Formation Energy/atom

-0.37606

eV/atom

Energy/atom

-21.80476

eV/atom

Energy above Hull

0.0242

eV/atom

Uncorrected Energy

-21.8048

eV/atom

Volume/atom

25.96

Å³

c/a Ratio

0.9287

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0490

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.002020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.600

Element Family

N/A

Solute Fraction

0.400

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.650

Family

Binary Alloy

Matrix Element

Tb · 0.600

Related Tasks

Related computation task IDs (5)

aaadnpdk aaadrjci aaaemsig aaaetqfk aaafwusu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-980938

Reference Citation

The crystal structure and related material properties of Tb3Al2 were obtained from the Materials Project database (MP-ID: mp-980938, 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_Tb3Al2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.23793321
_cell_length_b   8.23793321
_cell_length_c   7.65073530
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00025150
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Al2
_chemical_formula_sum   'Tb12 Al8'
_cell_volume   519.20600839
_cell_formula_units_Z   4
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
  Tb  Tb0  1  0.20310983  0.20310983  -0.00000000  1.0
  Tb  Tb1  1  0.79688917  0.79688917  -0.00000000  1.0
  Tb  Tb2  1  0.70308979  0.29691021  0.50000000  1.0
  Tb  Tb3  1  0.29691021  0.70308979  0.50000000  1.0
  Tb  Tb4  1  -0.00000000  0.50000000  0.24995700  1.0
  Tb  Tb5  1  0.50000000  0.00000000  0.24995700  1.0
  Tb  Tb6  1  0.50000000  0.00000000  0.75004100  1.0
  Tb  Tb7  1  -0.00000000  0.50000000  0.75004100  1.0
  Tb  Tb8  1  0.15135414  0.15135414  0.50000000  1.0
  Tb  Tb9  1  0.84864586  0.84864586  0.50000000  1.0
  Tb  Tb10  1  0.65133507  0.34866693  -0.00000000  1.0
  Tb  Tb11  1  0.34866693  0.65133507  -0.00000000  1.0
  Al  Al12  1  0.38277217  0.38277217  0.30771069  1.0
  Al  Al13  1  0.61722783  0.61722783  0.30771069  1.0
  Al  Al14  1  0.88276940  0.11722960  0.19226740  1.0
  Al  Al15  1  0.11722960  0.88276940  0.19226740  1.0
  Al  Al16  1  0.61722783  0.61722783  0.69229031  1.0
  Al  Al17  1  0.38277217  0.38277217  0.69229031  1.0
  Al  Al18  1  0.88276940  0.11722960  0.80773260  1.0
  Al  Al19  1  0.11722960  0.88276940  0.80773260  1.0

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