Er5Si12Ir19

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295592 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Er5Si12Ir19

MP-ID

mp-3295592

Elements

Sites

Density

14.4172

g/cm³

Volume

555.78

Å³

Cell a

12.7380

Cell b

12.7380

Cell c

3.9552

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
8.01	11.0315	1.2	(1,0,-1,0)
13.90	6.3690	5.2	(2,-1,-1,0)
21.31	4.1695	2.5	(3,-1,-2,0)
26.53	3.3600	4.1	(2,-1,-1,1)
28.02	3.1845	21.8	(4,-2,-2,0)
31.17	2.8695	15.2	(3,-1,-2,1)
35.47	2.5308	4.1	(5,-2,-3,0)
36.21	2.4805	100.0	(4,-2,-2,1)
37.15	2.4200	20.0	(4,-1,-3,1)
37.36	2.4073	5.3	(5,-1,-4,0)
37.36	2.4073	2.6	(4,1,-5,0)
40.90	2.2063	5.1	(5,0,-5,0)
42.58	2.1230	4.7	(6,-3,-3,0)
43.41	2.0848	1.2	(6,-4,-2,0)
43.41	2.0848	2.4	(6,-2,-4,0)
44.04	2.0563	7.6	(5,-1,-4,1)
45.80	1.9813	3.3	(6,-5,-1,0)
45.80	1.9813	6.6	(6,-1,-5,0)
45.89	1.9776	21.3	(0,0,0,2)
47.17	1.9268	12.8	(5,0,-5,1)
48.68	1.8706	2.3	(6,-3,-3,1)
49.58	1.8386	4.1	(6,-6,0,0)
49.58	1.8386	8.1	(6,0,-6,0)
50.31	1.8136	6.0	(7,-3,-4,0)

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Energy Properties

Formation Energy/atom

-1.05250

eV/atom

Energy/atom

-36.32306

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.3231

eV/atom

Volume/atom

15.44

Å³

c/a Ratio

0.3105

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

Ir · 0.528

Element Family

5d-TM

Solute Fraction

0.472

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9777

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1284

J/mol·K

Ω Parameter

2.8833

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.463%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3218

smaller = more stable mixing

VEC

7.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.366

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8899

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfndo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295592

Reference Citation

The crystal structure and related material properties of Er5Si12Ir19 were obtained from the Materials Project database (MP-ID: mp-3295592, 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_Er5Si12Ir19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.73802064
_cell_length_b   12.73802064
_cell_length_c   3.95521847
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000511
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er5Si12Ir19
_chemical_formula_sum   'Er5 Si12 Ir19'
_cell_volume   555.78264792
_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
  Er  Er0  1  0.66666700  0.33333300  0.00000000  1.0
  Er  Er1  1  0.33333300  0.66666700  0.00000000  1.0
  Er  Er2  1  0.81555482  0.81555482  0.50000000  1.0
  Er  Er3  1  0.18444518  1.00000000  0.50000000  1.0
  Er  Er4  1  1.00000000  0.18444518  0.50000000  1.0
  Si  Si5  1  0.68824088  0.16882082  0.50000000  1.0
  Si  Si6  1  0.83117918  0.51941907  0.50000000  1.0
  Si  Si7  1  0.48058093  0.31175912  0.50000000  1.0
  Si  Si8  1  0.16882082  0.68824088  0.50000000  1.0
  Si  Si9  1  0.51941907  0.83117918  0.50000000  1.0
  Si  Si10  1  0.31175912  0.48058093  0.50000000  1.0
  Si  Si11  1  0.63191954  0.63191954  0.00000000  1.0
  Si  Si12  1  0.36808046  0.00000000  0.00000000  1.0
  Si  Si13  1  0.00000000  0.36808046  0.00000000  1.0
  Si  Si14  1  0.18095289  0.18095289  0.00000000  1.0
  Si  Si15  1  0.81904711  1.00000000  0.00000000  1.0
  Si  Si16  1  1.00000000  0.81904711  0.00000000  1.0
  Ir  Ir17  1  0.80619269  0.18286413  0.00000000  1.0
  Ir  Ir18  1  0.81713587  0.62332856  0.00000000  1.0
  Ir  Ir19  1  0.37667144  0.19380731  0.00000000  1.0
  Ir  Ir20  1  0.18286413  0.80619269  0.00000000  1.0
  Ir  Ir21  1  0.62332856  0.81713587  0.00000000  1.0
  Ir  Ir22  1  0.19380731  0.37667144  0.00000000  1.0
  Ir  Ir23  1  0.44702743  0.44702743  0.00000000  1.0
  Ir  Ir24  1  0.55297257  1.00000000  0.00000000  1.0
  Ir  Ir25  1  1.00000000  0.55297257  0.00000000  1.0
  Ir  Ir26  1  0.28232310  0.28232310  0.50000000  1.0
  Ir  Ir27  1  0.71767690  1.00000000  0.50000000  1.0
  Ir  Ir28  1  1.00000000  0.71767690  0.50000000  1.0
  Ir  Ir29  1  0.87310630  0.36165081  0.50000000  1.0
  Ir  Ir30  1  0.63834919  0.51145749  0.50000000  1.0
  Ir  Ir31  1  0.48854251  0.12689370  0.50000000  1.0
  Ir  Ir32  1  0.36165081  0.87310630  0.50000000  1.0
  Ir  Ir33  1  0.51145749  0.63834919  0.50000000  1.0
  Ir  Ir34  1  0.12689370  0.48854251  0.50000000  1.0
  Ir  Ir35  1  0.00000000  0.00000000  0.00000000  1.0

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