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TbCBr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1025023 · Space group: C2/m (#12)

Basic Information

Formula
TbCBr
MP-ID
mp-1025023
Elements
3
Sites
6
Density
6.1321
g/cm³
Volume
135.85
ų
Cell a
3.7998
Å
Cell b
3.9913
Å
Cell c
10.3232
Å
α Angle
98.23
°
β Angle
90.00
°
γ Angle
118.43
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
8.68 10.1856 100.0 (0,0,1)
17.41 5.0928 21.2 (0,0,2)
25.79 3.4548 9.6 (0,1,-1)
26.25 3.3952 4.0 (0,0,3)
26.76 3.3314 14.4 (1,-1,0)
26.76 3.3314 14.4 (1,0,0)
27.51 3.2422 19.7 (1,-1,1)
28.54 3.1276 66.6 (0,1,1)
28.72 3.1087 6.2 (0,1,-2)
28.84 3.0956 17.3 (1,-1,-1)
30.90 2.8936 33.5 (1,-1,2)
30.90 2.8936 33.5 (1,0,-2)
33.27 2.6931 28.6 (1,-1,-2)
33.58 2.6691 14.2 (0,1,2)
33.83 2.6496 24.3 (0,1,-3)
35.25 2.5464 20.4 (0,0,4)
36.27 2.4768 53.9 (1,-1,3)
39.35 2.2900 10.7 (1,-1,-3)
40.10 2.2485 2.3 (0,1,3)
44.47 2.0371 2.7 (0,0,5)
45.60 1.9895 17.0 (1,-2,1)
45.60 1.9895 17.0 (1,1,-1)
46.55 1.9508 33.2 (1,-1,-4)
47.02 1.9327 12.7 (1,-2,2)
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Energy Properties

Formation Energy/atom
-1.26416
eV/atom
Energy/atom
-6.43276
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.4579
eV/atom
Volume/atom
22.64
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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 · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.333

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
32.978%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7979
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.390
Family
Tb-rich Multi-Component
Matrix Element
Tb · 0.333

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1025023
Reference Citation

The crystal structure and related material properties of TbCBr were obtained from the Materials Project database (MP-ID: mp-1025023, 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_TbCBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79978928
_cell_length_b   3.99129284
_cell_length_c   10.32317664
_cell_angle_alpha   98.22622772
_cell_angle_beta   90.00000000
_cell_angle_gamma   118.42512903
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbCBr
_chemical_formula_sum   'Tb2 C2 Br2'
_cell_volume   135.85237740
_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  0.59364984  0.18730069  0.85695698  1.0
  Tb  Tb1  1  0.40635016  0.81269931  0.14304302  1.0
  C  C2  1  0.91254238  0.82508576  0.96353459  1.0
  C  C3  1  0.08745762  0.17491424  0.03646541  1.0
  Br  Br4  1  0.79599829  0.59199458  0.32767486  1.0
  Br  Br5  1  0.20400171  0.40800542  0.67232514  1.0
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