Tb9Er(IrRh2)2

高熵材料 HEA

MP-ID: mp-3295278 · Space group: P-4c2 (#116)

Materials Project API

Basic Information

Formula

Tb9Er(IrRh2)2

MP-ID

mp-3295278

Elements

Sites

Density

10.5748

g/cm³

Volume

751.74

Å³

Cell a

10.8608

Cell b

10.8608

Cell c

6.3729

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4c2

Point Group

-42m

Crystal System

Tetragonal

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
8.14	10.8608	12.7	(1,0,0)
18.09	4.9043	4.9	(1,1,1)
23.02	3.8631	18.5	(2,1,1)
23.16	3.8399	1.9	(2,2,0)
24.59	3.6203	1.9	(3,0,0)
25.94	3.4345	4.9	(3,1,0)
27.11	3.2890	2.7	(2,2,1)
29.21	3.0576	29.1	(1,0,2)
29.55	3.0234	100.0	(3,1,1)
30.37	2.9432	1.3	(1,1,2)
32.58	2.7483	21.4	(2,0,2)
32.89	2.7234	68.5	(3,2,1)
33.64	2.6643	63.8	(2,1,2)
35.05	2.5599	12.5	(3,3,0)
36.65	2.4521	2.1	(2,2,2)
36.92	2.4344	89.8	(4,1,1)
37.02	2.4286	92.5	(4,2,0)
37.60	2.3919	34.4	(3,0,2)
38.54	2.3359	61.6	(3,1,2)
39.72	2.2694	33.8	(4,2,1)
41.24	2.1890	11.6	(3,2,2)
41.58	2.1722	1.3	(5,0,0)
42.44	2.1300	2.1	(5,1,0)
43.80	2.0667	23.5	(4,0,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.83910

eV/atom

Energy/atom

-33.10328

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.1033

eV/atom

Volume/atom

23.49

Å³

c/a Ratio

0.5868

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0290

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.563

Element Family

Lanthanide

Solute Fraction

0.438

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1034

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1739

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.219%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5531

smaller = more stable mixing

VEC

9.188

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7960

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmrm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295278

Reference Citation

The crystal structure and related material properties of Tb9Er(IrRh2)2 were obtained from the Materials Project database (MP-ID: mp-3295278, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Tb9Er(IrRh2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.86083569
_cell_length_b   10.86083569
_cell_length_c   6.37293830
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb9Er(IrRh2)2
_chemical_formula_sum   'Tb18 Er2 Ir4 Rh8'
_cell_volume   751.73747406
_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  0.29184454  0.09064155  0.38584455  1.0
  Tb  Tb1  1  0.29184454  0.90935845  0.88584455  1.0
  Tb  Tb2  1  0.70815546  0.09064155  0.88584455  1.0
  Tb  Tb3  1  0.70815546  0.90935845  0.38584455  1.0
  Tb  Tb4  1  0.58769491  0.78931121  0.88603556  1.0
  Tb  Tb5  1  0.58769491  0.21068879  0.38603556  1.0
  Tb  Tb6  1  0.41230509  0.78931121  0.38603556  1.0
  Tb  Tb7  1  0.41230509  0.21068879  0.88603556  1.0
  Tb  Tb8  1  0.21068879  0.41230509  0.61396444  1.0
  Tb  Tb9  1  0.21068879  0.58769491  0.11396444  1.0
  Tb  Tb10  1  0.78931121  0.41230509  0.11396444  1.0
  Tb  Tb11  1  0.78931121  0.58769491  0.61396444  1.0
  Tb  Tb12  1  0.90935845  0.70815546  0.11415545  1.0
  Tb  Tb13  1  0.90935845  0.29184454  0.61415545  1.0
  Tb  Tb14  1  0.09064155  0.70815546  0.61415545  1.0
  Tb  Tb15  1  0.09064155  0.29184454  0.11415545  1.0
  Tb  Tb16  1  0.00000000  0.00000000  0.50000000  1.0
  Tb  Tb17  1  0.00000000  0.00000000  0.00000000  1.0
  Er  Er18  1  0.50000000  0.50000000  0.00000000  1.0
  Er  Er19  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir20  1  0.65267912  0.34732088  0.75000000  1.0
  Ir  Ir21  1  0.65267912  0.65267912  0.25000000  1.0
  Ir  Ir22  1  0.34732088  0.34732088  0.25000000  1.0
  Ir  Ir23  1  0.34732088  0.65267912  0.75000000  1.0
  Rh  Rh24  1  0.84613665  0.15386335  0.25000000  1.0
  Rh  Rh25  1  0.84613665  0.84613665  0.75000000  1.0
  Rh  Rh26  1  0.15386335  0.15386335  0.75000000  1.0
  Rh  Rh27  1  0.15386335  0.84613665  0.25000000  1.0
  Rh  Rh28  1  0.50000000  0.00000000  0.13027862  1.0
  Rh  Rh29  1  0.50000000  0.00000000  0.63027862  1.0
  Rh  Rh30  1  0.00000000  0.50000000  0.86972138  1.0
  Rh  Rh31  1  0.00000000  0.50000000  0.36972138  1.0

Get direct link