Ba4NdIrO8

高熵材料 HEA

MP-ID: mp-3295380 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Ba4NdIrO8

MP-ID

mp-3295380

Elements

Sites

Density

6.8205

g/cm³

Volume

246.81

Å³

Cell a

7.4351

Cell b

7.4351

Cell c

6.0307

α Angle

90.00

β Angle

90.00

γ Angle

132.24

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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
13.02	6.7986	16.6	(1,-1,0)
16.10	5.5044	1.2	(1,0,0)
28.76	3.1043	100.0	(2,-1,1)
29.63	3.0154	30.6	(0,0,2)
29.68	3.0099	30.3	(1,1,0)
39.30	2.2923	14.2	(3,-2,1)
39.78	2.2662	12.4	(3,-3,0)
39.97	2.2558	1.8	(2,-2,2)
40.01	2.2535	1.9	(3,-1,0)
42.43	2.1302	29.7	(1,1,2)
44.57	2.0328	1.5	(2,0,2)
44.57	2.0328	1.5	(0,2,2)
50.37	1.8116	9.0	(3,-3,2)
50.41	1.8104	8.9	(4,-2,0)
52.03	1.7575	19.6	(2,-1,3)
52.10	1.7554	19.5	(3,0,1)
53.95	1.6997	3.3	(4,-4,0)
59.18	1.5612	4.2	(3,-2,3)
59.24	1.5597	4.2	(4,-1,1)
59.56	1.5522	7.2	(4,-2,2)
59.56	1.5522	7.2	(2,-4,2)
61.50	1.5077	4.7	(0,0,4)
61.63	1.5049	4.7	(2,2,0)
62.75	1.4806	3.0	(4,-4,2)

Get direct link

Energy Properties

Formation Energy/atom

-2.55583

eV/atom

Energy/atom

-19.38126

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.3813

eV/atom

Volume/atom

17.63

Å³

c/a Ratio

0.8111

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9995

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

6.1550

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

59.324%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1757

smaller = more stable mixing

VEC

3.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.862

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmvk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295380

Reference Citation

The crystal structure and related material properties of Ba4NdIrO8 were obtained from the Materials Project database (MP-ID: mp-3295380, 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_Ba4NdIrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.43508756
_cell_length_b   7.43508720
_cell_length_c   6.03071239
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   132.24032010
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4NdIrO8
_chemical_formula_sum   'Ba4 Nd1 Ir1 O8'
_cell_volume   246.81248391
_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
  Ba  Ba0  1  0.35643685  0.64356315  0.00000000  1.0
  Ba  Ba1  1  0.85296308  0.14703692  0.50000000  1.0
  Ba  Ba2  1  0.14703692  0.85296308  0.50000000  1.0
  Ba  Ba3  1  0.64356315  0.35643685  0.00000000  1.0
  Nd  Nd4  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir5  1  0.50000000  0.50000000  0.50000000  1.0
  O  O6  1  0.26422138  0.26422138  0.72605564  1.0
  O  O7  1  0.73577862  0.73577862  0.27394436  1.0
  O  O8  1  0.73577862  0.73577862  0.72605564  1.0
  O  O9  1  0.26422138  0.26422138  0.27394436  1.0
  O  O10  1  0.17140556  0.82859444  0.00000000  1.0
  O  O11  1  0.64848608  0.35151392  0.50000000  1.0
  O  O12  1  0.35151392  0.64848608  0.50000000  1.0
  O  O13  1  0.82859444  0.17140556  0.00000000  1.0

Get direct link