TbAg3

传统材料 TRA

MP-ID: mp-981748 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

TbAg3

MP-ID

mp-981748

Elements

Sites

Density

9.7429

g/cm³

Volume

164.48

Å³

Cell a

6.2805

Cell b

6.2805

Cell c

4.8149

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 23)

2θ	d (Å)	I	hkl
24.69	3.6053	5.0	(1,0,-1,1)
28.42	3.1403	1.5	(2,-1,-1,0)
32.94	2.7196	8.2	(2,-2,0,0)
32.94	2.7196	16.4	(2,0,-2,0)
37.35	2.4075	24.0	(0,0,0,2)
38.00	2.3680	100.0	(2,0,-2,1)
44.05	2.0558	1.2	(3,-1,-2,0)
44.05	2.0558	1.2	(2,1,-3,0)
50.64	1.8026	14.2	(2,0,-2,2)
54.05	1.6967	1.8	(3,0,-3,1)
58.81	1.5701	11.2	(4,-2,-2,0)
58.81	1.5701	5.6	(2,2,-4,0)
59.09	1.5634	1.3	(3,-1,-2,2)
67.80	1.3822	17.3	(2,0,-2,3)
69.08	1.3598	1.7	(4,0,-4,0)
71.77	1.3152	6.1	(4,-2,-2,2)
71.77	1.3152	12.2	(2,2,-4,2)
72.19	1.3086	8.7	(4,0,-4,1)
72.19	1.3086	4.4	(0,4,-4,1)
79.65	1.2037	2.5	(0,0,0,4)
81.25	1.1840	1.1	(4,-4,0,2)
81.25	1.1840	2.2	(4,0,-4,2)
88.91	1.1007	2.9	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

-0.20899

eV/atom

Energy/atom

-3.50065

eV/atom

Energy above Hull

0.0513

eV/atom

Uncorrected Energy

-24.0431

eV/atom

Volume/atom

20.56

Å³

c/a Ratio

0.7666

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

Shared across all datasets

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ag · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

TRA

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.772

Family

Binary Alloy

Matrix Element

Ag · 0.750

Related Tasks

Related computation task IDs (5)

aaadofbj aaadvsgo aaaelumm aaaepwka aaafbeub

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981748

Reference Citation

The crystal structure and related material properties of TbAg3 were obtained from the Materials Project database (MP-ID: mp-981748, 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_TbAg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28053510
_cell_length_b   6.28053471
_cell_length_c   4.81493737
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000752
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbAg3
_chemical_formula_sum   'Tb2 Ag6'
_cell_volume   164.48053440
_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  0.33333400  0.66666700  0.75000100  1.0
  Tb  Tb1  1  0.66666700  0.33333400  0.24999900  1.0
  Ag  Ag2  1  0.15513591  0.31027082  0.24999900  1.0
  Ag  Ag3  1  0.68973118  0.84486409  0.24999900  1.0
  Ag  Ag4  1  0.15513491  0.84486409  0.24999900  1.0
  Ag  Ag5  1  0.84486509  0.68973018  0.75000100  1.0
  Ag  Ag6  1  0.31026882  0.15513491  0.75000100  1.0
  Ag  Ag7  1  0.84486509  0.15513491  0.75000100  1.0

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