TbNd9(IrPt2)2

高熵材料 HEA

MP-ID: mp-3293753 · Space group: P-4c2 (#116)

Materials Project API

Basic Information

Formula

TbNd9(IrPt2)2

MP-ID

mp-3293753

Elements

Sites

Density

10.3969

g/cm³

Volume

837.50

Å³

Cell a

11.3582

Cell b

11.3582

Cell c

6.4918

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4c2

Point Group

-42m

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
11.02	8.0315	3.4	(1,1,0)
15.60	5.6791	8.6	(2,0,0)
22.14	4.0157	10.3	(2,2,0)
22.22	4.0005	47.2	(2,1,1)
24.79	3.5918	2.1	(3,1,0)
27.48	3.2459	4.9	(0,0,2)
28.40	3.1428	62.2	(3,1,1)
28.60	3.1210	8.1	(1,0,2)
31.57	2.8341	73.6	(3,2,1)
31.75	2.8181	28.9	(2,0,2)
32.74	2.7352	77.2	(2,1,2)
33.47	2.6772	10.2	(3,3,0)
35.34	2.5398	100.0	(4,2,0)
35.40	2.5359	94.2	(4,1,1)
35.56	2.5244	4.4	(2,2,2)
36.46	2.4642	41.0	(3,0,2)
37.34	2.4082	47.7	(3,1,2)
38.05	2.3652	24.8	(4,2,1)
39.88	2.2606	23.3	(3,2,2)
40.50	2.2275	6.5	(5,1,0)
42.14	2.1442	5.8	(5,0,1)
42.29	2.1372	34.0	(4,0,2)
43.07	2.1003	4.7	(4,1,2)
43.84	2.0653	6.8	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.94201

eV/atom

Energy/atom

-38.85814

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.8581

eV/atom

Volume/atom

26.17

Å³

c/a Ratio

0.5716

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0034

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

Nd · 0.563

Element Family

Lanthanide

Solute Fraction

0.438

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1034

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1739

J/mol·K

Ω Parameter

0.3132

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.441%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5415

smaller = more stable mixing

VEC

5.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-49.326

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7960

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkkv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293753

Reference Citation

The crystal structure and related material properties of TbNd9(IrPt2)2 were obtained from the Materials Project database (MP-ID: mp-3293753, 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_TbNd9(IrPt2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.35823017
_cell_length_b   11.35823017
_cell_length_c   6.49177976
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbNd9(IrPt2)2
_chemical_formula_sum   'Tb2 Nd18 Ir4 Pt8'
_cell_volume   837.50056305
_cell_formula_units_Z   2
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  0.50000000  0.50000000  0.00000000  1.0
  Tb  Tb1  1  0.50000000  0.50000000  0.50000000  1.0
  Nd  Nd2  1  0.29566432  0.08878940  0.37392576  1.0
  Nd  Nd3  1  0.29566432  0.91121060  0.87392576  1.0
  Nd  Nd4  1  0.70433568  0.08878940  0.87392576  1.0
  Nd  Nd5  1  0.70433568  0.91121060  0.37392576  1.0
  Nd  Nd6  1  0.58829958  0.79273009  0.87603468  1.0
  Nd  Nd7  1  0.58829958  0.20726991  0.37603468  1.0
  Nd  Nd8  1  0.41170042  0.79273009  0.37603468  1.0
  Nd  Nd9  1  0.41170042  0.20726991  0.87603468  1.0
  Nd  Nd10  1  0.20726991  0.41170042  0.62396532  1.0
  Nd  Nd11  1  0.20726991  0.58829958  0.12396532  1.0
  Nd  Nd12  1  0.79273009  0.41170042  0.12396532  1.0
  Nd  Nd13  1  0.79273009  0.58829958  0.62396532  1.0
  Nd  Nd14  1  0.91121060  0.70433568  0.12607424  1.0
  Nd  Nd15  1  0.91121060  0.29566432  0.62607424  1.0
  Nd  Nd16  1  0.08878940  0.70433568  0.62607424  1.0
  Nd  Nd17  1  0.08878940  0.29566432  0.12607424  1.0
  Nd  Nd18  1  0.00000000  0.00000000  0.50000000  1.0
  Nd  Nd19  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir20  1  0.50000000  0.00000000  0.11421683  1.0
  Ir  Ir21  1  0.50000000  0.00000000  0.61421683  1.0
  Ir  Ir22  1  0.00000000  0.50000000  0.88578317  1.0
  Ir  Ir23  1  0.00000000  0.50000000  0.38578317  1.0
  Pt  Pt24  1  0.84584763  0.15415237  0.25000000  1.0
  Pt  Pt25  1  0.84584763  0.84584763  0.75000000  1.0
  Pt  Pt26  1  0.15415237  0.15415237  0.75000000  1.0
  Pt  Pt27  1  0.15415237  0.84584763  0.25000000  1.0
  Pt  Pt28  1  0.64802900  0.35197100  0.75000000  1.0
  Pt  Pt29  1  0.64802900  0.64802900  0.25000000  1.0
  Pt  Pt30  1  0.35197100  0.35197100  0.25000000  1.0
  Pt  Pt31  1  0.35197100  0.64802900  0.75000000  1.0

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