NdAs
传统材料 TRAMP-ID: mp-1009230 · Space group: P4/mmm (#123)
Basic Information
Formula
NdAs
MP-ID
mp-1009230
Elements
2
Sites
2
Density
7.3633
g/cm³
Volume
49.42
ų
Cell a
3.2766
Å
Cell b
3.8838
Å
Cell c
3.8838
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.90 | 3.8838 | 14.2 | (0,1,0) |
| 27.22 | 3.2766 | 4.6 | (1,0,0) |
| 32.61 | 2.7463 | 64.7 | (0,1,1) |
| 35.86 | 2.5044 | 100.0 | (1,1,0) |
| 42.97 | 2.1048 | 5.5 | (1,1,1) |
| 46.78 | 1.9419 | 23.5 | (0,2,0) |
| 52.70 | 1.7369 | 3.1 | (0,2,1) |
| 54.96 | 1.6706 | 2.7 | (1,2,0) |
| 56.14 | 1.6383 | 6.8 | (2,0,0) |
| 60.31 | 1.5346 | 43.8 | (1,2,1) |
| 61.42 | 1.5095 | 2.0 | (2,1,0) |
| 66.45 | 1.4070 | 16.3 | (2,1,1) |
| 68.31 | 1.3731 | 7.5 | (0,2,2) |
| 75.00 | 1.2664 | 1.1 | (1,2,2) |
| 76.00 | 1.2522 | 11.1 | (2,2,0) |
| 77.76 | 1.2282 | 10.4 | (0,3,1) |
| 79.63 | 1.2040 | 9.8 | (1,3,0) |
| 80.61 | 1.1918 | 1.8 | (2,2,1) |
| 84.19 | 1.1500 | 1.6 | (1,3,1) |
Energy Properties
Formation Energy/atom
-1.34789
eV/atom
Energy/atom
-23.41066
eV/atom
Energy above Hull
0.4333
eV/atom
Uncorrected Energy
-5.7836
eV/atom
Volume/atom
24.71
ų
c/a Ratio
1.1853
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
71.533
GPa
GVRH
-65.261
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-1.096
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-5.676
Lame λ
115.040
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.344
Family
Binary Alloy
Matrix Element
Nd · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009230
Reference Citation
The crystal structure and related material properties of NdAs were obtained from the Materials Project database (MP-ID: mp-1009230, 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_NdAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27662500
_cell_length_b 3.88381000
_cell_length_c 3.88381000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdAs
_chemical_formula_sum 'Nd1 As1'
_cell_volume 49.42454635
_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
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
As As1 1 0.50000000 0.50000000 0.50000000 1.0
