Tb17Zr2CdIr12

高熵材料 HEA

MP-ID: mp-3296186 · Space group: P-4 (#81)

Materials Project API

Basic Information

Formula

Tb17Zr2CdIr12

MP-ID

mp-3296186

Elements

Sites

Density

11.9785

g/cm³

Volume

735.17

Å³

Cell a

10.8305

Cell b

10.8305

Cell c

6.2674

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4

Point Group

-4

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
11.55	7.6583	9.9	(1,1,0)
16.37	5.4153	3.1	(2,0,0)
23.21	3.8325	39.6	(2,1,1)
23.23	3.8292	2.7	(2,2,0)
26.02	3.4249	6.1	(3,1,0)
28.48	3.1337	6.3	(0,0,2)
29.68	3.0102	11.8	(1,0,2)
29.73	3.0054	88.0	(3,1,1)
29.74	3.0038	1.5	(3,2,0)
33.03	2.7123	17.6	(2,0,2)
33.07	2.7088	85.2	(3,2,1)
34.08	2.6311	98.3	(2,1,2)
34.13	2.6268	1.3	(4,1,0)
35.15	2.5528	8.3	(3,3,0)
37.07	2.4251	1.5	(2,2,2)
37.11	2.4226	98.8	(4,1,1)
37.12	2.4218	100.0	(4,2,0)
38.02	2.3665	40.0	(3,0,2)
38.96	2.3120	47.6	(3,1,2)
39.91	2.2590	27.0	(4,2,1)
41.65	2.1685	27.1	(3,2,2)
41.70	2.1661	1.3	(4,3,0)
42.56	2.1240	11.6	(5,1,0)
44.21	2.0488	26.6	(4,0,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.89421

eV/atom

Energy/atom

-39.16815

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.1682

eV/atom

Volume/atom

22.97

Å³

c/a Ratio

0.5787

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

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 · 0.531

Element Family

Lanthanide

Solute Fraction

0.469

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9854

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1929

J/mol·K

Ω Parameter

2.8884

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.557%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5193

smaller = more stable mixing

VEC

8.781

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.798

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7108

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoak

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296186

Reference Citation

The crystal structure and related material properties of Tb17Zr2CdIr12 were obtained from the Materials Project database (MP-ID: mp-3296186, 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_Tb17Zr2CdIr12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.83051332
_cell_length_b   10.83051332
_cell_length_c   6.26740792
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb17Zr2CdIr12
_chemical_formula_sum   'Tb17 Zr2 Cd1 Ir12'
_cell_volume   735.16706710
_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  0.28134227  0.08129132  0.38053125  1.0
  Tb  Tb1  1  0.29293886  0.91022168  0.87935926  1.0
  Tb  Tb2  1  0.70706114  0.08977832  0.87935926  1.0
  Tb  Tb3  1  0.71865773  0.91870868  0.38053125  1.0
  Tb  Tb4  1  0.58892158  0.78950353  0.88107682  1.0
  Tb  Tb5  1  0.58392054  0.21072255  0.37660106  1.0
  Tb  Tb6  1  0.41607946  0.78927745  0.37660106  1.0
  Tb  Tb7  1  0.41107842  0.21049647  0.88107682  1.0
  Tb  Tb8  1  0.21072255  0.41607946  0.62339894  1.0
  Tb  Tb9  1  0.21049647  0.58892158  0.11892318  1.0
  Tb  Tb10  1  0.78950353  0.41107842  0.11892318  1.0
  Tb  Tb11  1  0.78927745  0.58392054  0.62339894  1.0
  Tb  Tb12  1  0.91022168  0.70706114  0.12064074  1.0
  Tb  Tb13  1  0.91870868  0.28134227  0.61946875  1.0
  Tb  Tb14  1  0.08129132  0.71865773  0.61946875  1.0
  Tb  Tb15  1  0.08977832  0.29293886  0.12064074  1.0
  Tb  Tb16  1  0.00000000  0.00000000  0.00000000  1.0
  Zr  Zr17  1  0.50000000  0.50000000  0.00000000  1.0
  Zr  Zr18  1  0.50000000  0.50000000  0.50000000  1.0
  Cd  Cd19  1  0.00000000  0.00000000  0.50000000  1.0
  Ir  Ir20  1  0.84348092  0.15914158  0.24060438  1.0
  Ir  Ir21  1  0.84085842  0.84348092  0.75939562  1.0
  Ir  Ir22  1  0.15914158  0.15651908  0.75939562  1.0
  Ir  Ir23  1  0.15651908  0.84085842  0.24060438  1.0
  Ir  Ir24  1  0.64185474  0.35703834  0.74770292  1.0
  Ir  Ir25  1  0.64296166  0.64185474  0.25229708  1.0
  Ir  Ir26  1  0.35703834  0.35814526  0.25229708  1.0
  Ir  Ir27  1  0.35814526  0.64296166  0.74770292  1.0
  Ir  Ir28  1  0.50000000  0.00000000  0.12688582  1.0
  Ir  Ir29  1  0.50000000  0.00000000  0.62103363  1.0
  Ir  Ir30  1  0.00000000  0.50000000  0.87311418  1.0
  Ir  Ir31  1  0.00000000  0.50000000  0.37896637  1.0

Get direct link