SmPa(CoGe)2

高熵材料 HEA

MP-ID: mp-3293997 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

SmPa(CoGe)2

MP-ID

mp-3293997

Elements

Sites

Density

9.6854

g/cm³

Volume

221.01

Å³

Cell a

4.2888

Cell b

7.4951

Cell c

6.8876

α Angle

93.41

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

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
11.83	7.4819	33.8	(0,1,0)
12.88	6.8755	4.0	(0,0,1)
23.79	3.7409	12.9	(0,2,0)
24.46	3.6389	44.2	(1,0,1)
25.92	3.4377	11.6	(0,0,2)
26.91	3.3136	1.4	(1,1,-1)
27.59	3.2326	2.2	(1,1,1)
27.91	3.1967	2.1	(0,1,-2)
29.23	3.0556	3.8	(0,1,2)
31.74	2.8192	3.6	(1,2,0)
33.41	2.6824	3.2	(1,0,2)
33.82	2.6504	100.0	(1,2,-1)
34.36	2.6097	22.9	(0,2,-2)
34.93	2.5683	44.1	(1,2,1)
35.01	2.5630	18.9	(1,1,-2)
36.09	2.4886	8.2	(1,1,2)
36.53	2.4595	25.4	(0,2,2)
37.63	2.3905	3.2	(0,3,-1)
39.15	2.3011	3.7	(0,3,1)
39.31	2.2918	3.7	(0,0,3)
40.47	2.2287	4.8	(0,1,-3)
41.90	2.1559	2.5	(1,3,0)
41.91	2.1557	6.6	(0,1,3)
42.14	2.1444	39.8	(2,0,0)

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Energy Properties

Formation Energy/atom

-0.62880

eV/atom

Energy/atom

-27.42902

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.4290

eV/atom

Volume/atom

18.42

Å³

c/a Ratio

1.6060

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0892

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000400

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

10.9659

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.828%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3075

smaller = more stable mixing

VEC

6.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.536

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkuf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293997

Reference Citation

The crystal structure and related material properties of SmPa(CoGe)2 were obtained from the Materials Project database (MP-ID: mp-3293997, 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_SmPa(CoGe)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28874816
_cell_length_b   7.49513471
_cell_length_c   6.88763210
_cell_angle_alpha   93.40748375
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmPa(CoGe)2
_chemical_formula_sum   'Sm2 Pa2 Co4 Ge4'
_cell_volume   221.00975776
_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
  Sm  Sm0  1  0.25000000  0.97919972  0.76402755  1.0
  Sm  Sm1  1  0.75000000  0.02080028  0.23597245  1.0
  Pa  Pa2  1  0.25000000  0.48839136  0.69998984  1.0
  Pa  Pa3  1  0.75000000  0.51160864  0.30001016  1.0
  Co  Co4  1  0.75000000  0.38244267  0.96504468  1.0
  Co  Co5  1  0.25000000  0.27209412  0.45482042  1.0
  Co  Co6  1  0.75000000  0.72790588  0.54517958  1.0
  Co  Co7  1  0.25000000  0.61755733  0.03495532  1.0
  Ge  Ge8  1  0.25000000  0.78771037  0.38293412  1.0
  Ge  Ge9  1  0.75000000  0.71439984  0.90377248  1.0
  Ge  Ge10  1  0.25000000  0.28560016  0.09622752  1.0
  Ge  Ge11  1  0.75000000  0.21228963  0.61706588  1.0

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