La3Tb17(TcSb2)4

高熵材料 HEA

MP-ID: mp-3293276 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

La3Tb17(TcSb2)4

MP-ID

mp-3293276

Elements

Sites

Density

8.3327

g/cm³

Volume

893.67

Å³

Cell a

8.0844

Cell b

9.1091

Cell c

12.1356

α Angle

90.00

β Angle

90.33

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
14.60	6.0677	10.0	(0,0,2)
20.69	4.2923	1.3	(1,1,-2)
20.78	4.2737	1.7	(1,1,2)
21.99	4.0422	4.7	(2,0,0)
26.81	3.3254	31.5	(1,2,-2)
26.88	3.3167	28.8	(1,2,2)
28.21	3.1632	2.4	(2,1,-2)
28.35	3.1483	1.3	(2,1,2)
29.44	3.0338	6.9	(0,0,4)
29.55	3.0232	14.5	(2,2,0)
30.44	2.9366	100.0	(2,2,-1)
30.50	2.9306	93.1	(2,2,1)
31.07	2.8784	1.3	(0,1,4)
31.19	2.8677	22.0	(2,0,-3)
31.38	2.8510	22.6	(2,0,3)
31.43	2.8459	59.3	(1,0,-4)
31.47	2.8425	18.2	(1,3,0)
31.54	2.8368	67.4	(1,2,-3)
31.56	2.8350	56.5	(1,0,4)
31.63	2.8287	75.4	(1,2,3)
32.33	2.7688	1.2	(1,3,-1)
32.36	2.7663	2.1	(1,3,1)
32.97	2.7164	2.2	(1,1,-4)
32.99	2.7154	4.1	(0,3,2)

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Energy Properties

Formation Energy/atom

-0.80577

eV/atom

Energy/atom

-29.85555

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.8556

eV/atom

Volume/atom

27.93

Å³

c/a Ratio

1.5011

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.6707

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000750

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.531

Element Family

Lanthanide

Solute Fraction

0.469

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1644

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6812

J/mol·K

Ω Parameter

3.9019

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.375%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4379

smaller = more stable mixing

VEC

6.938

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.739

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8400

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjsm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293276

Reference Citation

The crystal structure and related material properties of La3Tb17(TcSb2)4 were obtained from the Materials Project database (MP-ID: mp-3293276, 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_La3Tb17(TcSb2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.08443324
_cell_length_b   9.10908841
_cell_length_c   12.13558067
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.33373993
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Tb17(TcSb2)4
_chemical_formula_sum   'La3 Tb17 Tc4 Sb8'
_cell_volume   893.67105228
_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  0.15005946  0.75000000  0.19498457  1.0
  La  La1  1  0.64716031  0.25000000  0.30921270  1.0
  La  La2  1  0.84910184  0.25000000  0.80289115  1.0
  Tb  Tb3  1  0.34627159  0.75000000  0.70595073  1.0
  Tb  Tb4  1  0.46805026  0.75000000  0.99757687  1.0
  Tb  Tb5  1  0.96934984  0.25000000  0.50653662  1.0
  Tb  Tb6  1  0.53132958  0.25000000  0.00041147  1.0
  Tb  Tb7  1  0.04655923  0.75000000  0.49682784  1.0
  Tb  Tb8  1  0.62760764  0.75000000  0.30254761  1.0
  Tb  Tb9  1  0.12892400  0.25000000  0.19565026  1.0
  Tb  Tb10  1  0.37242188  0.25000000  0.69698903  1.0
  Tb  Tb11  1  0.87179528  0.75000000  0.80266331  1.0
  Tb  Tb12  1  0.81609856  0.97358799  0.06850658  1.0
  Tb  Tb13  1  0.31750264  0.02736954  0.43328178  1.0
  Tb  Tb14  1  0.18320064  0.47139420  0.93224965  1.0
  Tb  Tb15  1  0.67843394  0.53554352  0.56621603  1.0
  Tb  Tb16  1  0.18320064  0.02860580  0.93224965  1.0
  Tb  Tb17  1  0.67843394  0.96445648  0.56621603  1.0
  Tb  Tb18  1  0.81609856  0.52641201  0.06850658  1.0
  Tb  Tb19  1  0.31750264  0.47263046  0.43328178  1.0
  Tc  Tc20  1  0.43166567  0.75000000  0.48858886  1.0
  Tc  Tc21  1  0.93382866  0.25000000  0.99836384  1.0
  Tc  Tc22  1  0.56835347  0.25000000  0.50355984  1.0
  Tc  Tc23  1  0.06169239  0.75000000  0.99981504  1.0
  Sb  Sb24  1  0.93244584  0.99507086  0.33049711  1.0
  Sb  Sb25  1  0.42979380  0.00822008  0.16863451  1.0
  Sb  Sb26  1  0.07514300  0.49840479  0.67168779  1.0
  Sb  Sb27  1  0.56529553  0.51027704  0.82764019  1.0
  Sb  Sb28  1  0.07514300  0.00159521  0.67168779  1.0
  Sb  Sb29  1  0.56529553  0.98972296  0.82764019  1.0
  Sb  Sb30  1  0.93244584  0.50492914  0.33049711  1.0
  Sb  Sb31  1  0.42979380  0.49177992  0.16863451  1.0

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