TbTmB6Ru

高熵材料 HEA

MP-ID: mp-3296163 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

TbTmB6Ru

MP-ID

mp-3296163

Elements

Sites

Density

8.6464

g/cm³

Volume

379.33

Å³

Cell a

3.6402

Cell b

9.0871

Cell c

11.4675

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

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
12.43	7.1221	3.0	(0,1,1)
21.03	4.2241	3.4	(0,2,1)
24.45	3.6402	100.0	(1,0,0)
25.01	3.5611	1.9	(0,2,2)
25.28	3.5235	2.7	(0,1,3)
27.52	3.2413	1.1	(1,1,1)
30.52	2.9286	38.1	(0,3,1)
30.56	2.9250	35.7	(0,2,3)
31.20	2.8669	26.4	(0,0,4)
32.47	2.7575	4.1	(1,2,1)
32.76	2.7340	24.4	(0,1,4)
33.46	2.6783	27.4	(0,3,2)
35.26	2.5456	1.9	(1,2,2)
35.46	2.5317	2.9	(1,1,3)
37.08	2.4246	2.3	(0,2,4)
37.90	2.3740	9.9	(0,3,3)
39.49	2.2818	46.9	(1,3,1)
39.52	2.2801	44.0	(1,2,3)
39.67	2.2718	2.0	(0,4,0)
40.03	2.2523	32.6	(1,0,4)
40.48	2.2285	1.6	(0,4,1)
40.57	2.2238	2.9	(0,1,5)
41.30	2.1861	31.4	(1,1,4)
41.88	2.1573	35.6	(1,3,2)

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Energy Properties

Formation Energy/atom

-0.78652

eV/atom

Energy/atom

-15.88098

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.8810

eV/atom

Volume/atom

10.54

Å³

c/a Ratio

3.1503

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0035

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0027

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3366

J/mol·K

Ω Parameter

5.2046

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.140%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3741

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.586

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnzn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296163

Reference Citation

The crystal structure and related material properties of TbTmB6Ru were obtained from the Materials Project database (MP-ID: mp-3296163, 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_TbTmB6Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64018210
_cell_length_b   9.08712505
_cell_length_c   11.46751190
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbTmB6Ru
_chemical_formula_sum   'Tb4 Tm4 B24 Ru4'
_cell_volume   379.33141739
_cell_formula_units_Z   4
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  0.00000000  0.32165836  0.41423403  1.0
  Tb  Tb1  1  0.00000000  0.67834164  0.58576597  1.0
  Tb  Tb2  1  0.00000000  0.82165836  0.08576597  1.0
  Tb  Tb3  1  0.00000000  0.17834164  0.91423403  1.0
  Tm  Tm4  1  0.00000000  0.94407655  0.37253043  1.0
  Tm  Tm5  1  0.00000000  0.05592345  0.62746957  1.0
  Tm  Tm6  1  0.00000000  0.44407655  0.12746957  1.0
  Tm  Tm7  1  0.00000000  0.55592345  0.87253043  1.0
  B  B8  1  0.50000000  0.55467093  0.43222768  1.0
  B  B9  1  0.50000000  0.44532907  0.56777232  1.0
  B  B10  1  0.50000000  0.05467093  0.06777232  1.0
  B  B11  1  0.50000000  0.94532907  0.93222768  1.0
  B  B12  1  0.50000000  0.74922211  0.41902913  1.0
  B  B13  1  0.50000000  0.25077789  0.58097087  1.0
  B  B14  1  0.50000000  0.24922211  0.08097087  1.0
  B  B15  1  0.50000000  0.75077789  0.91902913  1.0
  B  B16  1  0.50000000  0.79099182  0.26613635  1.0
  B  B17  1  0.50000000  0.20900818  0.73386365  1.0
  B  B18  1  0.50000000  0.29099182  0.23386365  1.0
  B  B19  1  0.50000000  0.70900818  0.76613635  1.0
  B  B20  1  0.50000000  0.63100162  0.18476166  1.0
  B  B21  1  0.50000000  0.36899838  0.81523834  1.0
  B  B22  1  0.50000000  0.13100162  0.31523834  1.0
  B  B23  1  0.50000000  0.86899838  0.68476166  1.0
  B  B24  1  0.50000000  0.98374452  0.21337773  1.0
  B  B25  1  0.50000000  0.01625548  0.78662227  1.0
  B  B26  1  0.50000000  0.48374452  0.28662227  1.0
  B  B27  1  0.50000000  0.51625548  0.71337773  1.0
  B  B28  1  0.50000000  0.60601956  0.02906423  1.0
  B  B29  1  0.50000000  0.39398044  0.97093577  1.0
  B  B30  1  0.50000000  0.10601956  0.47093577  1.0
  B  B31  1  0.50000000  0.89398044  0.52906423  1.0
  Ru  Ru32  1  0.00000000  0.63848157  0.32039078  1.0
  Ru  Ru33  1  0.00000000  0.36151843  0.67960922  1.0
  Ru  Ru34  1  0.00000000  0.13848157  0.17960922  1.0
  Ru  Ru35  1  0.00000000  0.86151843  0.82039078  1.0

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