Tb2PPd14

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295540 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

Tb2PPd14

MP-ID

mp-3295540

Elements

Sites

Density

11.1319

g/cm³

Volume

548.56

Å³

Cell a

8.8381

Cell b

8.8381

Cell c

7.0228

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

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
12.60	7.0228	3.0	(0,0,1)
14.17	6.2495	1.2	(1,1,0)
20.09	4.4190	1.7	(2,0,0)
28.57	3.1247	1.0	(2,2,0)
32.02	2.7948	4.8	(3,1,0)
34.54	2.5968	70.5	(3,1,1)
38.57	2.3343	100.0	(2,2,2)
38.92	2.3143	71.2	(3,2,1)
39.84	2.2629	33.9	(1,0,3)
39.95	2.2569	93.6	(3,0,2)
40.84	2.2095	26.6	(4,0,0)
41.18	2.1922	21.2	(1,1,3)
42.91	2.1077	10.8	(4,0,1)
43.44	2.0832	19.1	(3,3,0)
43.76	2.0686	25.2	(2,0,3)
44.18	2.0502	32.7	(4,1,1)
45.01	2.0142	6.3	(2,1,3)
45.41	1.9971	2.9	(3,3,1)
47.81	1.9024	27.3	(4,2,1)
48.60	1.8735	2.5	(2,2,3)
53.18	1.7222	2.5	(4,2,2)
53.45	1.7142	1.7	(4,3,1)
54.53	1.6828	1.0	(5,1,1)
57.43	1.6045	8.1	(2,1,4)

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Energy Properties

Formation Energy/atom

-0.57420

eV/atom

Energy/atom

-23.68604

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.6860

eV/atom

Volume/atom

16.13

Å³

c/a Ratio

0.7946

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0036

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.824

Element Family

N/A

Solute Fraction

0.176

Interstitial Fraction

0.059

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.636

Family

Interstitial Alloy

Matrix Element

Pd · 0.824

Related Tasks

Related computation task IDs (1)

aaahfnbo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295540

Reference Citation

The crystal structure and related material properties of Tb2PPd14 were obtained from the Materials Project database (MP-ID: mp-3295540, 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

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Raw CIF Data

# generated using pymatgen
data_Tb2PPd14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.83805494
_cell_length_b   8.83805494
_cell_length_c   7.02279675
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2PPd14
_chemical_formula_sum   'Tb4 P2 Pd28'
_cell_volume   548.55918773
_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  0.00000000  0.93243110  1.0
  Tb  Tb1  1  0.00000000  0.50000000  0.06756890  1.0
  Tb  Tb2  1  0.00000000  0.00000000  0.50000000  1.0
  Tb  Tb3  1  0.50000000  0.50000000  0.50000000  1.0
  P  P4  1  0.50000000  0.00000000  0.44498040  1.0
  P  P5  1  0.00000000  0.50000000  0.55501960  1.0
  Pd  Pd6  1  0.33657264  0.83657264  0.61302420  1.0
  Pd  Pd7  1  0.33657264  0.16342736  0.61302420  1.0
  Pd  Pd8  1  0.66342736  0.83657264  0.61302420  1.0
  Pd  Pd9  1  0.66342736  0.16342736  0.61302420  1.0
  Pd  Pd10  1  0.16342736  0.66342736  0.38697580  1.0
  Pd  Pd11  1  0.16342736  0.33657264  0.38697580  1.0
  Pd  Pd12  1  0.83657264  0.66342736  0.38697580  1.0
  Pd  Pd13  1  0.83657264  0.33657264  0.38697580  1.0
  Pd  Pd14  1  0.50000000  0.77098947  0.25738690  1.0
  Pd  Pd15  1  0.50000000  0.22901053  0.25738690  1.0
  Pd  Pd16  1  0.27098947  0.00000000  0.25738690  1.0
  Pd  Pd17  1  0.72901053  0.00000000  0.25738690  1.0
  Pd  Pd18  1  0.00000000  0.72901053  0.74261310  1.0
  Pd  Pd19  1  0.00000000  0.27098947  0.74261310  1.0
  Pd  Pd20  1  0.22901053  0.50000000  0.74261310  1.0
  Pd  Pd21  1  0.77098947  0.50000000  0.74261310  1.0
  Pd  Pd22  1  0.50000000  0.34801106  0.85357502  1.0
  Pd  Pd23  1  0.50000000  0.65198894  0.85357502  1.0
  Pd  Pd24  1  0.84801106  0.00000000  0.85357502  1.0
  Pd  Pd25  1  0.15198894  0.00000000  0.85357502  1.0
  Pd  Pd26  1  0.00000000  0.15198894  0.14642498  1.0
  Pd  Pd27  1  0.00000000  0.84801106  0.14642498  1.0
  Pd  Pd28  1  0.65198894  0.50000000  0.14642498  1.0
  Pd  Pd29  1  0.34801106  0.50000000  0.14642498  1.0
  Pd  Pd30  1  0.25000000  0.75000000  0.00000000  1.0
  Pd  Pd31  1  0.25000000  0.25000000  0.00000000  1.0
  Pd  Pd32  1  0.75000000  0.75000000  0.00000000  1.0
  Pd  Pd33  1  0.75000000  0.25000000  0.00000000  1.0

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