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HEAS Data Platform · Materials Science Database

Tb3Yb

Traditional Materials TRA

MP-ID: mp-972411 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb3Yb
MP-ID
mp-972411
Elements
2
Sites
4
Density
8.5803
g/cm³
Volume
125.76
ų
Cell a
6.1377
Å
Cell b
6.1377
Å
Cell c
6.1377
Å
α Angle
131.84
°
β Angle
131.84
°
γ Angle
70.49
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 15)
2θd (Å)Ihkl
30.91 2.8926 100.0 (1,1,0)
35.83 2.5064 16.9 (2,2,-2)
35.86 2.5044 33.7 (1,-1,1)
51.59 1.7716 24.0 (3,1,-1)
51.61 1.7709 12.0 (0,0,2)
61.35 1.5112 14.3 (3,3,-2)
61.39 1.5103 28.5 (2,0,1)
64.42 1.4463 12.3 (2,2,0)
75.93 1.2532 1.9 (4,4,-4)
76.00 1.2522 3.8 (2,-2,2)
84.23 1.1495 11.9 (4,2,-1)
84.27 1.1491 5.9 (1,1,2)
86.93 1.1207 5.6 (5,3,-3)
86.98 1.1202 5.6 (4,0,0)
87.00 1.1200 5.6 (1,-1,3)
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Energy Properties

Formation Energy/atom
0.03630
eV/atom
Energy/atom
-32.51587
eV/atom
Energy above Hull
0.0401
eV/atom
Uncorrected Energy
-32.5159
eV/atom
Volume/atom
31.44
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tb · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.615
Family
Binary Alloy
Matrix Element
Tb · 0.750

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-972411
Reference Citation

The crystal structure and related material properties of Tb3Yb were obtained from the Materials Project database (MP-ID: mp-972411, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Tb3Yb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13773406
_cell_length_b   6.13773406
_cell_length_c   6.13773406
_cell_angle_alpha   131.83781218
_cell_angle_beta   131.83781218
_cell_angle_gamma   70.48530583
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Yb
_chemical_formula_sum   'Tb3 Yb1'
_cell_volume   125.75856264
_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
  Tb  Tb0  1  0.75000000  0.25000000  0.50000000  1.0
  Tb  Tb1  1  0.25000000  0.75000000  0.50000000  1.0
  Tb  Tb2  1  0.50000000  0.50000000  0.00000000  1.0
  Yb  Yb3  1  0.00000000  0.00000000  0.00000000  1.0
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