Tb2CBr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1025498 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Tb2CBr

MP-ID

mp-1025498

Elements

Sites

Density

8.1473

g/cm³

Volume

167.03

Å³

Cell a

3.6948

Cell b

3.6948

Cell c

14.1280

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

Yes

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 24)

2θ	d (Å)	I	hkl
12.53	7.0640	5.8	(0,0,0,2)
25.21	3.5320	3.6	(0,0,0,4)
27.88	3.1998	8.3	(1,-1,0,0)
27.88	3.1998	16.6	(1,0,-1,0)
28.60	3.1208	2.5	(1,-1,0,1)
28.60	3.1208	5.0	(1,0,-1,1)
33.87	2.6467	100.0	(1,0,-1,3)
37.94	2.3714	3.2	(1,0,-1,4)
38.22	2.3547	14.5	(0,0,0,6)
47.97	1.8965	13.1	(1,0,-1,6)
49.33	1.8474	16.3	(2,-1,-1,0)
49.33	1.8474	8.2	(1,1,-2,0)
53.69	1.7071	4.1	(1,0,-1,7)
56.19	1.6370	1.8	(2,-1,-1,4)
57.61	1.5999	1.1	(2,-2,0,0)
57.61	1.5999	2.2	(2,0,-2,0)
61.18	1.5149	6.0	(2,-2,0,3)
61.18	1.5149	12.1	(2,0,-2,3)
64.07	1.4535	12.8	(2,-1,-1,6)
64.07	1.4535	6.4	(1,1,-2,6)
66.33	1.4093	12.6	(1,0,-1,9)
71.26	1.3233	1.3	(2,-2,0,6)
71.26	1.3233	2.6	(2,0,-2,6)
81.81	1.1773	1.5	(0,0,0,12)

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Energy Properties

Formation Energy/atom

-1.10480

eV/atom

Energy/atom

-6.14071

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.6054

eV/atom

Volume/atom

20.88

Å³

c/a Ratio

3.8237

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3548

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.002120

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

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.791%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8401

smaller = more stable mixing

VEC

6.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Interstitial Alloy

Matrix Element

Tb · 0.500

Related Tasks

Related computation task IDs (5)

aaadocsh aaadtuun aaaelxwg aaaeqfui aaafbcgr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025498

Reference Citation

The crystal structure and related material properties of Tb2CBr were obtained from the Materials Project database (MP-ID: mp-1025498, 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_Tb2CBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.69483392
_cell_length_b   3.69483392
_cell_length_c   14.12800272
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000796
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2CBr
_chemical_formula_sum   'Tb4 C2 Br2'
_cell_volume   167.03258862
_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  0.66666700  0.33333300  0.40945890  1.0
  Tb  Tb1  1  0.33333300  0.66666700  0.59047158  1.0
  Tb  Tb2  1  0.33333300  0.66666700  0.90952607  1.0
  Tb  Tb3  1  0.66666700  0.33333300  0.09054307  1.0
  C  C4  1  0.00000000  0.00000000  0.00003484  1.0
  C  C5  1  0.00000000  0.00000000  0.49996491  1.0
  Br  Br6  1  0.66666700  0.33333300  0.74995557  1.0
  Br  Br7  1  0.33333300  0.66666700  0.25004406  1.0

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