TbAu

Traditional Materials TRA

MP-ID: mp-999141 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

TbAu

MP-ID

mp-999141

Elements

Sites

Density

12.4025

g/cm³

Volume

95.30

Å³

Cell a

3.7526

Cell b

4.6321

Cell c

5.7969

α Angle

90.00

β Angle

71.05

γ Angle

90.00

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
16.17	5.4825	18.7	(0,0,1)
25.07	3.5518	7.8	(1,0,1)
25.09	3.5491	7.7	(1,0,0)
25.17	3.5383	1.5	(0,1,1)
31.75	2.8185	100.0	(1,1,1)
31.76	2.8172	99.9	(1,1,0)
32.67	2.7413	66.1	(0,0,2)
34.23	2.6199	11.3	(1,0,2)
34.27	2.6167	11.2	(1,0,-1)
38.15	2.3591	53.8	(0,1,2)
38.89	2.3160	73.1	(0,2,0)
39.52	2.2804	85.4	(1,1,2)
39.56	2.2783	85.3	(1,1,-1)
42.37	2.1335	3.6	(0,2,1)
46.83	1.9400	3.2	(1,2,1)
46.84	1.9396	3.1	(1,2,0)
48.03	1.8944	5.3	(1,0,3)
48.08	1.8924	5.2	(1,0,-2)
48.52	1.8763	39.0	(2,0,1)
49.90	1.8275	4.1	(0,0,3)
51.46	1.7759	1.0	(2,0,2)
51.50	1.7746	1.0	(2,0,0)
51.67	1.7691	36.8	(0,2,2)
52.17	1.7534	2.7	(1,1,3)

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Energy Properties

Formation Energy/atom

-0.87315

eV/atom

Energy/atom

-4.82902

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.8942

eV/atom

Volume/atom

23.82

Å³

c/a Ratio

1.5448

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Tb · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.624

Family

Binary Alloy

Matrix Element

Tb · 0.500

Related Tasks

Related computation task IDs (5)

aaacisje aaaekulj aaaeurxt aaafaptx aaafxiam

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999141

Reference Citation

The crystal structure and related material properties of TbAu were obtained from the Materials Project database (MP-ID: mp-999141, 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_TbAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75259363
_cell_length_b   4.63206537
_cell_length_c   5.79686331
_cell_angle_alpha   90.00000035
_cell_angle_beta   71.04536210
_cell_angle_gamma   90.00000028
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbAu
_chemical_formula_sum   'Tb2 Au2'
_cell_volume   95.29883323
_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
  Tb  Tb0  1  0.13806232  0.75000000  0.72354378  1.0
  Tb  Tb1  1  0.86193765  0.25000000  0.27645623  1.0
  Au  Au2  1  0.41176884  0.75000000  0.17623498  1.0
  Au  Au3  1  0.58823120  0.25000000  0.82376500  1.0

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