La9Nd7(YIr3)4

高熵材料 HEA

MP-ID: mp-3295237 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

La9Nd7(YIr3)4

MP-ID

mp-3295237

Elements

Sites

Density

9.8277

g/cm³

Volume

831.66

Å³

Cell a

11.2878

Cell b

11.2646

Cell c

6.5407

α Angle

90.00

β Angle

89.84

γ Angle

89.93

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
7.83	11.2877	2.1	(1,0,0)
7.85	11.2646	1.4	(0,1,0)
11.09	7.9786	25.8	(1,1,0)
11.10	7.9682	28.4	(1,-1,0)
15.70	5.6439	4.8	(2,0,0)
15.73	5.6323	3.6	(0,2,0)
22.22	4.0013	31.6	(2,1,1)
22.23	3.9986	31.1	(2,-1,1)
22.25	3.9959	29.4	(1,2,1)
22.26	3.9931	30.3	(1,-2,1)
22.27	3.9917	31.2	(2,1,-1)
22.28	3.9909	30.0	(1,2,-1)
22.28	3.9893	7.7	(2,2,0)
22.29	3.9892	28.7	(2,-1,-1)
22.29	3.9886	31.2	(1,-2,-1)
22.31	3.9841	7.9	(2,-2,0)
24.94	3.5702	13.6	(3,1,0)
24.96	3.5674	14.2	(3,-1,0)
24.98	3.5643	14.3	(1,3,0)
25.00	3.5615	13.5	(1,-3,0)
27.27	3.2703	14.3	(0,0,2)
28.39	3.1435	6.3	(1,0,2)
28.42	3.1407	5.4	(0,1,2)
28.42	3.1406	6.3	(0,1,-2)

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Energy Properties

Formation Energy/atom

-0.77380

eV/atom

Energy/atom

-37.74867

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.7487

eV/atom

Volume/atom

25.99

Å³

c/a Ratio

0.5795

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.5150

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000620

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ir · 0.375

Element Family

5d-TM

Solute Fraction

0.625

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3170

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9493

J/mol·K

Ω Parameter

0.4353

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.329%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5154

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-47.065

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9500

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmpx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295237

Reference Citation

The crystal structure and related material properties of La9Nd7(YIr3)4 were obtained from the Materials Project database (MP-ID: mp-3295237, 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_La9Nd7(YIr3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.28777283
_cell_length_b   11.26456097
_cell_length_c   6.54067720
_cell_angle_alpha   89.99592226
_cell_angle_beta   89.84300283
_cell_angle_gamma   89.92544134
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La9Nd7(YIr3)4
_chemical_formula_sum   'La9 Nd7 Y4 Ir12'
_cell_volume   831.65508552
_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
  La  La0  1  0.28710818  0.09090103  0.39366843  1.0
  La  La1  1  0.28733929  0.90831930  0.89422376  1.0
  La  La2  1  0.71258457  0.09108997  0.89491058  1.0
  La  La3  1  0.71253644  0.90834720  0.39489872  1.0
  La  La4  1  0.59146142  0.78713064  0.89450732  1.0
  La  La5  1  0.59162933  0.21262186  0.39618808  1.0
  La  La6  1  0.40875813  0.78738841  0.39386692  1.0
  La  La7  1  0.40946807  0.21137736  0.89684985  1.0
  La  La8  1  0.21043623  0.41420920  0.60465981  1.0
  Nd  Nd9  1  0.20949036  0.58599244  0.10598880  1.0
  Nd  Nd10  1  0.79039300  0.41575452  0.10584431  1.0
  Nd  Nd11  1  0.79071817  0.58516333  0.60646384  1.0
  Nd  Nd12  1  0.91557386  0.70972646  0.10656649  1.0
  Nd  Nd13  1  0.91326165  0.28979088  0.60513110  1.0
  Nd  Nd14  1  0.08450468  0.71127448  0.60700251  1.0
  Nd  Nd15  1  0.08309740  0.28988921  0.10459653  1.0
  Y  Y16  1  0.99920420  0.00006387  0.49855133  1.0
  Y  Y17  1  0.99987942  0.99980840  0.99867642  1.0
  Y  Y18  1  0.49992060  0.49971506  0.00288257  1.0
  Y  Y19  1  0.50186617  0.50113207  0.50226928  1.0
  Ir  Ir20  1  0.85116043  0.15006143  0.24623647  1.0
  Ir  Ir21  1  0.85186215  0.84910487  0.74680721  1.0
  Ir  Ir22  1  0.14812069  0.14895824  0.74652926  1.0
  Ir  Ir23  1  0.14803046  0.84947507  0.24640419  1.0
  Ir  Ir24  1  0.64992126  0.35116297  0.74903349  1.0
  Ir  Ir25  1  0.65062724  0.64861602  0.24765855  1.0
  Ir  Ir26  1  0.34919189  0.35202248  0.24997600  1.0
  Ir  Ir27  1  0.35166193  0.65070662  0.74965882  1.0
  Ir  Ir28  1  0.49990286  0.00005771  0.13212033  1.0
  Ir  Ir29  1  0.50021517  0.99971152  0.63099307  1.0
  Ir  Ir30  1  0.00050612  0.49992641  0.87234983  1.0
  Ir  Ir31  1  0.99957164  0.50050099  0.37448414  1.0

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