Y19Ho(SiBi2)4

高熵材料 HEA

MP-ID: mp-3294438 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Y19Ho(SiBi2)4

MP-ID

mp-3294438

Elements

Sites

Density

6.7248

g/cm³

Volume

898.40

Å³

Cell a

12.1241

Cell b

9.1639

Cell c

8.0861

α Angle

89.99

β Angle

89.97

γ Angle

90.01

Space Group

Point Group

Crystal System

Triclinic

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
7.29	12.1241	2.7	(1,0,0)
9.65	9.1639	1.5	(0,1,0)
10.94	8.0861	1.2	(0,0,1)
13.16	6.7286	34.6	(1,0,1)
13.16	6.7258	42.6	(1,0,-1)
14.61	6.0635	2.1	(0,1,1)
14.61	6.0628	1.1	(0,1,-1)
14.61	6.0621	30.2	(2,0,0)
16.34	5.4236	1.2	(1,-1,1)
16.35	5.4226	1.2	(1,-1,-1)
16.35	5.4217	1.1	(1,1,-1)
18.29	4.8514	7.4	(2,0,1)
18.29	4.8493	9.7	(2,0,-1)
19.37	4.5820	69.2	(0,2,0)
21.98	4.0431	25.6	(0,0,2)
23.19	3.8359	18.5	(1,0,2)
23.19	3.8349	22.8	(1,0,-2)
23.49	3.7872	2.5	(1,2,1)
23.49	3.7872	4.1	(1,-2,1)
23.49	3.7870	3.1	(1,-2,-1)
23.50	3.7864	5.4	(1,2,-1)
24.35	3.6556	3.4	(2,-2,0)
24.35	3.6550	5.1	(2,2,0)
24.62	3.6157	43.1	(3,0,1)

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Energy Properties

Formation Energy/atom

-0.85099

eV/atom

Energy/atom

-29.66203

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.6620

eV/atom

Volume/atom

28.07

Å³

c/a Ratio

0.6670

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.7574

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000840

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Shared across all datasets

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.594

Element Family

4d-TM

Solute Fraction

0.406

Interstitial Fraction

0.125

High-Entropy Alloy Features

HEA

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0243

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5163

J/mol·K

Ω Parameter

0.4370

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.377%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3693

smaller = more stable mixing

VEC

3.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.632

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7389

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflle

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294438

Reference Citation

The crystal structure and related material properties of Y19Ho(SiBi2)4 were obtained from the Materials Project database (MP-ID: mp-3294438, 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_Y19Ho(SiBi2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.12409598
_cell_length_b   9.16389496
_cell_length_c   8.08612070
_cell_angle_alpha   89.99376552
_cell_angle_beta   89.97403170
_cell_angle_gamma   90.00863961
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y19Ho(SiBi2)4
_chemical_formula_sum   'Y19 Ho1 Si4 Bi8'
_cell_volume   898.39977775
_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
  Y  Y0  1  0.06316653  0.44832151  0.17970734  1.0
  Y  Y1  1  0.43703688  0.55185081  0.67937152  1.0
  Y  Y2  1  0.93679742  0.94833020  0.82034266  1.0
  Y  Y3  1  0.43720209  0.94831636  0.67908033  1.0
  Y  Y4  1  0.93670866  0.55149883  0.82033474  1.0
  Y  Y5  1  0.56309533  0.44810026  0.32031966  1.0
  Y  Y6  1  0.06324863  0.05147725  0.17970155  1.0
  Y  Y7  1  0.70906822  0.24954318  0.65982358  1.0
  Y  Y8  1  0.20926492  0.24988592  0.84016176  1.0
  Y  Y9  1  0.29097506  0.74997647  0.34020125  1.0
  Y  Y10  1  0.79045367  0.74992637  0.16020075  1.0
  Y  Y11  1  0.50131299  0.24950903  0.96279835  1.0
  Y  Y12  1  0.00124897  0.24978310  0.53804027  1.0
  Y  Y13  1  0.49883390  0.75042755  0.03820782  1.0
  Y  Y14  1  0.99863179  0.75001891  0.46190883  1.0
  Y  Y15  1  0.79566747  0.24959199  0.13648015  1.0
  Y  Y16  1  0.29633156  0.24984960  0.36378625  1.0
  Y  Y17  1  0.20402481  0.75003405  0.86377276  1.0
  Y  Y18  1  0.70389666  0.75005686  0.63609798  1.0
  Ho  Ho19  1  0.56278636  0.05330729  0.32120380  1.0
  Si  Si20  1  0.97939708  0.24988842  0.91444896  1.0
  Si  Si21  1  0.47981459  0.24964656  0.58511123  1.0
  Si  Si22  1  0.02030734  0.74990872  0.08563160  1.0
  Si  Si23  1  0.52109975  0.75139980  0.41313318  1.0
  Bi  Bi24  1  0.82645963  0.00956875  0.43055470  1.0
  Bi  Bi25  1  0.32695884  0.49044339  0.06903394  1.0
  Bi  Bi26  1  0.17312179  0.50955743  0.56919974  1.0
  Bi  Bi27  1  0.67306283  0.99030695  0.93124222  1.0
  Bi  Bi28  1  0.17318288  0.99031531  0.56918833  1.0
  Bi  Bi29  1  0.67296535  0.50947988  0.93074534  1.0
  Bi  Bi30  1  0.82686055  0.49016622  0.43088024  1.0
  Bi  Bi31  1  0.32701944  0.00951305  0.06928818  1.0

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