Tb9Ho(IrRu)2

高熵材料 HEA

MP-ID: mp-3295695 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Tb9Ho(IrRu)2

MP-ID

mp-3295695

Elements

Sites

Density

9.9689

g/cm³

Volume

363.43

Å³

Cell a

6.4381

Cell b

7.2094

Cell c

8.5191

α Angle

96.40

β Angle

112.20

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

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
11.30	7.8302	4.6	(0,0,1)
12.37	7.1570	1.3	(0,1,0)
14.88	5.9545	12.5	(1,0,-1)
15.74	5.6310	3.7	(0,1,-1)
17.77	4.9920	3.6	(0,1,1)
19.83	4.4778	45.1	(1,1,0)
21.92	4.0547	1.2	(1,0,-2)
22.71	3.9151	4.4	(0,0,2)
24.20	3.6785	5.0	(1,1,-2)
24.57	3.6233	1.3	(0,1,-2)
26.25	3.3944	3.3	(1,1,1)
27.71	3.2190	1.4	(2,0,-1)
28.51	3.1311	21.6	(1,2,-1)
28.51	3.1311	21.6	(1,-2,0)
28.65	3.1160	12.7	(0,2,1)
29.71	3.0071	13.0	(1,2,0)
30.01	2.9773	6.0	(2,0,-2)
30.45	2.9358	37.1	(2,1,-1)
30.45	2.9358	37.1	(2,-1,-1)
31.77	2.8169	48.3	(1,2,-2)
31.77	2.8165	100.0	(1,0,-3)
31.78	2.8155	44.4	(0,2,-2)
32.03	2.7946	22.0	(2,1,-2)
32.03	2.7946	22.0	(2,-1,0)

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Energy Properties

Formation Energy/atom

-0.55899

eV/atom

Energy/atom

-34.09378

eV/atom

Energy above Hull

0.0002

eV/atom

Uncorrected Energy

-34.0938

eV/atom

Volume/atom

25.96

Å³

c/a Ratio

1.3232

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.643

Element Family

Lanthanide

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0285

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5511

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.052%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4922

smaller = more stable mixing

VEC

9.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7419

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnhn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295695

Reference Citation

The crystal structure and related material properties of Tb9Ho(IrRu)2 were obtained from the Materials Project database (MP-ID: mp-3295695, 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_Tb9Ho(IrRu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43805077
_cell_length_b   7.20941657
_cell_length_c   8.51906474
_cell_angle_alpha   96.39741618
_cell_angle_beta   112.20127852
_cell_angle_gamma   89.99999157
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb9Ho(IrRu)2
_chemical_formula_sum   'Tb9 Ho1 Ir2 Ru2'
_cell_volume   363.43335134
_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  0.97718093  0.91622435  0.18500371  1.0
  Tb  Tb1  1  0.79217822  0.58377565  0.81499629  1.0
  Tb  Tb2  1  0.02475784  0.08732524  0.81539520  1.0
  Tb  Tb3  1  0.20936364  0.41267476  0.18460480  1.0
  Tb  Tb4  1  0.64862302  0.81648218  0.43571578  1.0
  Tb  Tb5  1  0.21290724  0.68351782  0.56428422  1.0
  Tb  Tb6  1  0.35049812  0.18508144  0.56344633  1.0
  Tb  Tb7  1  0.78705279  0.31491856  0.43655367  1.0
  Tb  Tb8  1  0.42571741  0.75000000  0.00000000  1.0
  Ho  Ho9  1  0.57239080  0.25000000  1.00000000  1.0
  Ir  Ir10  1  0.82563961  0.57286391  0.21956914  1.0
  Ir  Ir11  1  0.60607047  0.92713609  0.78043086  1.0
  Ru  Ru12  1  0.17344248  0.42747504  0.77926607  1.0
  Ru  Ru13  1  0.39417642  0.07252496  0.22073393  1.0

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