Tb17Ho2MgIr12

高熵材料 HEA

MP-ID: mp-3293015 · Space group: P-4 (#81)

Materials Project API

Basic Information

Formula

Tb17Ho2MgIr12

MP-ID

mp-3293015

Elements

Sites

Density

11.9948

g/cm³

Volume

742.38

Å³

Cell a

10.8340

Cell b

10.8340

Cell c

6.3248

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
8.16	10.8340	3.6	(1,0,0)
11.55	7.6608	9.0	(1,1,0)
16.23	5.4621	1.8	(1,0,1)
16.36	5.4170	2.3	(2,0,0)
18.19	4.8773	1.2	(1,1,1)
18.31	4.8451	2.1	(2,1,0)
23.12	3.8463	42.1	(2,1,1)
23.22	3.8304	4.6	(2,2,0)
26.01	3.4260	3.9	(3,1,0)
27.22	3.2764	1.1	(2,2,1)
28.22	3.1624	4.1	(0,0,2)
29.42	3.0357	10.9	(1,0,2)
29.66	3.0125	85.9	(3,1,1)
32.79	2.7311	18.2	(2,0,2)
33.00	2.7141	68.2	(3,2,1)
33.85	2.6482	90.6	(2,1,2)
35.14	2.5536	9.0	(3,3,0)
37.05	2.4266	98.4	(4,1,1)
37.11	2.4226	100.0	(4,2,0)
37.81	2.3791	40.0	(3,0,2)
38.75	2.3238	54.5	(3,1,2)
39.85	2.2623	27.0	(4,2,1)
41.45	2.1783	24.3	(3,2,2)
42.55	2.1247	7.8	(5,1,0)

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Energy Properties

Formation Energy/atom

-0.89401

eV/atom

Energy/atom

-39.30319

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.3032

eV/atom

Volume/atom

23.20

Å³

c/a Ratio

0.5838

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

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

7.4587

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.693%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5232

smaller = more stable mixing

VEC

8.906

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.230

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7108

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjil

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293015

Reference Citation

The crystal structure and related material properties of Tb17Ho2MgIr12 were obtained from the Materials Project database (MP-ID: mp-3293015, 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_Tb17Ho2MgIr12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.83399416
_cell_length_b   10.83399416
_cell_length_c   6.32479896
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb17Ho2MgIr12
_chemical_formula_sum   'Tb17 Ho2 Mg1 Ir12'
_cell_volume   742.37599382
_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  0.28284050  0.08400079  0.38401958  1.0
  Tb  Tb1  1  0.29126901  0.91061864  0.88428430  1.0
  Tb  Tb2  1  0.70873099  0.08938136  0.88428430  1.0
  Tb  Tb3  1  0.71715950  0.91599921  0.38401958  1.0
  Tb  Tb4  1  0.59005559  0.79201031  0.88512150  1.0
  Tb  Tb5  1  0.58623436  0.20834290  0.38205019  1.0
  Tb  Tb6  1  0.41376564  0.79165710  0.38205019  1.0
  Tb  Tb7  1  0.40994441  0.20798969  0.88512150  1.0
  Tb  Tb8  1  0.20834290  0.41376564  0.61794981  1.0
  Tb  Tb9  1  0.20798969  0.59005559  0.11487850  1.0
  Tb  Tb10  1  0.79201031  0.40994441  0.11487850  1.0
  Tb  Tb11  1  0.79165710  0.58623436  0.61794981  1.0
  Tb  Tb12  1  0.91061864  0.70873099  0.11571570  1.0
  Tb  Tb13  1  0.91599921  0.28284050  0.61598042  1.0
  Tb  Tb14  1  0.08400079  0.71715950  0.61598042  1.0
  Tb  Tb15  1  0.08938136  0.29126901  0.11571570  1.0
  Tb  Tb16  1  0.00000000  0.00000000  0.00000000  1.0
  Ho  Ho17  1  0.50000000  0.50000000  0.00000000  1.0
  Ho  Ho18  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg19  1  0.00000000  0.00000000  0.50000000  1.0
  Ir  Ir20  1  0.84713807  0.15456395  0.24736525  1.0
  Ir  Ir21  1  0.84543605  0.84713807  0.75263475  1.0
  Ir  Ir22  1  0.15456395  0.15286193  0.75263475  1.0
  Ir  Ir23  1  0.15286193  0.84543605  0.24736525  1.0
  Ir  Ir24  1  0.65239841  0.34669673  0.74814513  1.0
  Ir  Ir25  1  0.65330327  0.65239841  0.25185487  1.0
  Ir  Ir26  1  0.34669673  0.34760159  0.25185487  1.0
  Ir  Ir27  1  0.34760159  0.65330327  0.74814513  1.0
  Ir  Ir28  1  0.50000000  0.00000000  0.13001199  1.0
  Ir  Ir29  1  0.50000000  0.00000000  0.62537189  1.0
  Ir  Ir30  1  0.00000000  0.50000000  0.86998801  1.0
  Ir  Ir31  1  0.00000000  0.50000000  0.37462811  1.0

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