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AcLa5NdEr2

Alexandria ALEX

Alex-ID: agm005147316 · Space group: Cmc2_1 (#36)

Basic Information

Formula
AcLa5NdEr2
Alex-ID
agm005147316
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
653.47
ų
Cell a
5.9022
Å
Cell b
9.3434
Å
Cell c
12.4892
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa5NdEr2
Ac
2.00 · 11.1%
La
10.00 · 55.6%
Nd
2.00 · 11.1%
Er
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0814
eV/atom
Formation energy
0.0717
eV/atom
Corrected total energy
-83.9965
eV
Raw total energy
-83.9965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
27.9166
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

ABC2D5_270_spg36

Decomposition

La7Er La5Nd LaEr2 Ac3NdEr2

Computed at

2023-01-08 08:24:55.340384

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005147316).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005147316
data_agm005147316
_cell_length_a     5.90218
_cell_length_b     9.34335
_cell_length_c     12.48916
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.41208
_cell_volume       653.47218
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ac1 Ac 0.61640 0.23280 0.91994 1.00000
  Ac2 Ac 0.38360 0.76720 0.41994 1.00000
  La1 La 0.42101 0.84202 0.08906 1.00000
  La2 La 0.77056 0.54113 0.71608 1.00000
  La3 La 0.42500 0.85001 0.77256 1.00000
  La4 La 0.23049 0.46098 0.62891 1.00000
  La5 La 0.93790 0.87581 0.57229 1.00000
  La6 La 0.57899 0.15798 0.58906 1.00000
  La7 La 0.22944 0.45887 0.21608 1.00000
  La8 La 0.57500 0.14999 0.27256 1.00000
  La9 La 0.76951 0.53902 0.12891 1.00000
  La10 La 0.06210 0.12419 0.07229 1.00000
  Nd1 Nd 0.74525 0.49050 0.42219 1.00000
  Nd2 Nd 0.25475 0.50950 0.92219 1.00000
  Er1 Er 0.88997 0.77995 0.92415 1.00000
  Er2 Er 0.06214 0.12428 0.77880 1.00000
  Er3 Er 0.11003 0.22005 0.42415 1.00000
  Er4 Er 0.93786 0.87572 0.27880 1.00000
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